2-Amino-7,7-dimethyl-5-oxo-4-(3-thienyl)-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
Basic information
- CAS
311328-71-9- Standard SMILES
CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C(N)=C(C#N)C2c1ccsc1- InChIKey
LVUIQRZPQIMGDE-UHFFFAOYSA-N- Molecular formula
- C23H20F3N3OS
- Average molar mass
- 443.5 g/mol
- Monoisotopic mass
- 443.12791793
Names & identifiers
- Preferred name
- 2-Amino-7,7-dimethyl-5-oxo-4-(3-thienyl)-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- IUPAC
- 2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
- English name
- 2-amino-7,7-dimethyl-5-oxo-4-(3-thienyl)-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- Molecular formula
- C23H20F3N3OS
- Molecular weight
- 443.48
Names & synonyms
311328-71-92-amino-7,7-dimethyl-5-oxo-4-(3-thienyl)-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile2-AMINO-7,7-DIMETHYL-5-OXO-4-(3-THIENYL)-1-(3-(TRIFLUOROMETHYL)PHENYL)-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBONITRILERefChem:464842648-163-22-Amino-7,7-dimethyl-5-oxo-4-(thiophen-3-yl)-1-(3-(trifluoromethyl)phenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile2-amino-7,7-dimethyl-5-oxo-4-(thiophen-3-yl)-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrileChemDiv1_010935HMS618B01STK755187AKOS001713258AKOS022013234
Show more names
3-Quinolinecarbonitrile, 2-amino-1,4,5,6,7,8-hexahydro-7,7-dimethyl-5-oxo-4-(3-thienyl)-1-[3-(trifluoromethyl)phenyl]-
2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrileAG-205/36868064SR-01000515376SR-01000515376-1
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 98.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 882
Physicochemical properties
- Boiling point
- 606.5 · 606.5±55.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 3.75 · 3.75±0.60(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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