Basic information
- CAS
339337-79-0- Standard SMILES
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)C2c1cccs1- InChIKey
JJDRUOQXFDESHA-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-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
- IUPAC
- 2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
- English name
- 2-Amino-7,7-dimethyl-5-oxo-4-(2-thienyl)-1-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- Molecular formula
- C23H20F3N3OS
- Molecular weight
- 443.49
Names & synonyms
2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrileChemDiv1_011075HMS618H09STK673205AKOS005593159ST4030198SR-01000515998SR-01000515998-12-AMINO-7,7-DIMETHYL-5-OXO-4-(2-THIENYL)-1-[2-(TRIFLUOROMETHYL)PHENYL]-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBONITRILE2-amino-7,7-dimethyl-5-oxo-4-(thiophen-2-yl)-1-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile3-Quinolinecarbonitrile, 2-amino-1,4,5,6,7,8-hexahydro-7,7-dimethyl-5-oxo-4-(2-thienyl)-1-[2-(trifluoromethyl)phenyl]-
Database identifiers
- CAS
339337-79-0- PubChem CID
- 3695515
- EC Number
- 133-251-0
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
- 599.406 · 599.406±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.398 · 1.398±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.59 · 3.590±0.60(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…