Basic information
- CAS
376348-77-5- Standard SMILES
O=C(N[C@@H](CCO)c1ccccc1)C1CCC(F)(F)CC1- InChIKey
OOIJZFMUKIGIRX-AWEZNQCLSA-N- Molecular formula
- C16H21F2NO2
- Average molar mass
- 297.34 g/mol
- Monoisotopic mass
- 297.15403524
Names & identifiers
- Preferred name
- 4,4-Difluoro-N-((1S)-3-hydroxy-1-phenylpropyl)cyclohexanecarboxamide
- IUPAC
- 4,4-difluoro-N-[(1S)-3-hydroxy-1-phenylpropyl]cyclohexane-1-carboxamide
- English name
- 4,4-Difluoro-N-((1S)-3-hydroxy-1-phenylpropyl)cyclohexane-1-carboxamide
- Molecular formula
- C16H21F2NO2
- Molecular weight
- 297.34
Names & synonyms
376348-77-5EC 638-778-44,4-Difluoro-N-((1S)-3-hydroxy-1-phenylpropyl)cyclohexanecarboxamide4,4-difluoro-n-[(1S)-3-hydroxy-1-phenylpropyl]cyclohexanecarboxamideRefChem:96337638-778-44,4-DIFLUORO-N-((1S)-3-HYDROXY-1-PHENYLPROPYL)CYCLOHEXANE-1-CARBOXAMIDE4,4-DIFLUORO-N-[(1S)-3-HYDROXY-1-PHENYLPROPYL]CYCLOHEXANE-1-CARBOXAMIDE(S)-4,4-difluoro-N-(3-hydroxy-1-phenylpropyl)cyclohexanecarboxamide(S)-4,4-difluoro-N-(3-hydroxy-1-phenylpropyl)cyclohexane-1-carboxamide4,4-Difluoro-N-[(1S)-3-hydroxy-1-phenylpropyl]-cyclohexanecarboxamideCyclohexanecarboxamide, 4,4-difluoro-N-[(1S)-3-hydroxy-1-phenylpropyl]-
Show more names
UK 453465Maraviroc ROC II ImpurityCyclohexanecarboxamide,4,4-difluoro-N-[(1S)-3-hydroxy-1-phen...Cyclohexanecarboxamide, 4,4-difluoro- N-[(1S)-3-hydroxy-1-phenylpropyl]-(S)-4,4-difluoro-N-(3-hydroxy-1-phenylpropyl)cyclohexanecarboxamide(WXG02011)
4,?4-?Difluoro-?N-?[(1S)?-?3-?hydroxy-?1-?phenylpropyl]?-cyclohexanecarboxami?destarbld0019578HWB2DB2GGCSCHEMBL3881140DTXSID00958678DB-326135CS-0451826(s)-3-phenyl-3-(4,4-difluorocyclohexylcarbonylamino)propanol
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Melting point
- 119.2 °C · 119.2 °C
- Boiling point
- 502.7 · 502.7±50.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- solubility
- DMSO (Slightly)
- form
- Solid
- pka
- 14.65 · 14.65±0.40(Predicted)
- color
- White to Off-White
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 30 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: 4,4-Difluoro-N-[(1S)-3-hydroxy-1-phenylpropyl]cyclohexanecarboxamide (EC: 638-778-4)
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Uses4,4-Difluoro-N-[(1S)-3-hydroxy-1-phenylpropyl]-cyclohexanecarboxamide is an intermediate in synthesizing Maraviroc-d6 (M193002), a potent, non-competitive CCR5 receptor antagonist
Upstream & downstream products
Downstream products
Suppliers18 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
艾琪康医药科技（上海）有限公司13661411401 · [email protected]
上海格物致知医药科技有限公司21-21-54301573 13917723525 · [email protected]
大赛璐药物手性技术（上海）有限公司021-50460086-9 15921403865 · [email protected]
上海昂斯化学科技有限公司13917628136 15900795984 · [email protected]
武汉锶博睿医药技术有限公司027-87689766 13797071802 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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