2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
Basic information
- CAS
311328-59-3- Standard SMILES
CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C(N)=C(C#N)C2c1ccc(Cl)cc1- InChIKey
VGACJHSEWNBWJT-UHFFFAOYSA-N- Molecular formula
- C25H21ClF3N3O
- Average molar mass
- 471.9 g/mol
- Monoisotopic mass
- 471.1325245
Names & identifiers
- Preferred name
- 2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- IUPAC
- 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
Names & synonyms
311328-59-32-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile2-AMINO-4-(4-CHLOROPHENYL)-7,7-DIMETHYL-5-OXO-1-(3-(TRIFLUOROMETHYL)PHENYL)-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBONITRILERefChem:464143648-196-22-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-(3-(trifluoromethyl)phenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrileAKOS001713674AG-205/10988008SR-01000515361SR-01000515361-1
Database identifiers
- CAS
311328-59-3- PubChem CID
- 4075286
- EC Number
- 648-196-2
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 70.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 921
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%)
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Compound notes
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