6-Chloro-2-cyclopropyl-4-(trifluoromethyl)quinoline
Basic information
- CAS
391860-73-4- Standard SMILES
FC(F)(F)c1cc(C2CC2)nc2ccc(Cl)cc12- InChIKey
CXGFIHCGWHSIQO-UHFFFAOYSA-N- Molecular formula
- C13H9ClF3N
- Average molar mass
- 271.66 g/mol
- Monoisotopic mass
- 271.0375615
Names & identifiers
- Preferred name
- 6-Chloro-2-cyclopropyl-4-(trifluoromethyl)quinoline
- IUPAC
- 6-chloro-2-cyclopropyl-4-(trifluoromethyl)quinoline
- English name
- Efavirenz Related Compound C (20 mg) (6-chloro-2-cyclopropyl-4-(trifluoromethyl)quinoline)
- Molecular formula
- C13H9ClF3N
- Molecular weight
- 271.67
Names & synonyms
6-chloro-2-cyclopropyl-4-(trifluoromethyl)quinoline391860-73-4UNII-ZC619V1CML2-Cyclopropyl-6-chloro-4-(trifluoromethyl)quinolineZC619V1CMLQuinoline, 6-chloro-2-cyclopropyl-4-(trifluoromethyl)-DTXSID30192427SM-097EFAVIRENZ IMPURITY F [WHO-IP]RefChem:104380EFAVIRENZ IMPURITY FDTXCID40114918
Show more names
SM 097Efavirenz IP Imp FEfavirenz IP Impurity FEfavirenz Quinoline AnalogEfavirenz Related CoMpound CEfavirenz Quinoline Analog ImpurityEfavirenz Impurity 6(Efavirenz IP Impurity F)
6-Chloro-2-cyclopropyl-4-(trifluoromethyl)-quinolineMFCD261428736-Chloro-2-cyclopropyl-4-(trifluoromethyl)quinoline; Efavirenz Related Compound C (USP); Efavirenz Related Compound CEfavirenz Impurity BCXGFIHCGWHSIQO-UHFFFAOYSA-NEfavirenz USP Related Compound CAKOS027447860SB71359
Database identifiers
- CAS
391860-73-4- PubChem CID
- 11022010
- DTXSID
DTXSID30192427- UNII
- ZC619V1CML
- Nikkaji
- J1.856.813F
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 12.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 316
Physicochemical properties
- Melting point
- 62.1 · 62.1-63.9℃
- Boiling point
- 337.8 · 337.8±37.0 °C(Predicted)
- Density
- 1.428 · 1.428±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Acetone (Slightly), Chloroform (Slightly), Methanol (Slightly)
- pka
- 2.32 · 2.32±0.50(Predicted)
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C13H9ClF3N/c14-8-3-4-11-9(5-8)10(13(15,16)17)6-12(18-11)7-1-2-7/h3-7H,1-2H2
- InChIKey
- CXGFIHCGWHSIQO-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1c2c(nc(c1)C3CC3)ccc(c2)Cl
- FDA UNII
- 619 V1CML · ZC619V1CML
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- WGK Germany
- 3 · WGK 3
- HS Code
- 2933497050 · 2933497050
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- hs_code
- 2933497050
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses6-Chloro-2-cyclopropyl-4-(trifluoromethyl)-quinoline is an impurity of Efavirenz (E425000), a nonnucleoside HIV-1 reverse transcriptase inhibitor and antiviral agent.
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Compound notes
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