172649-40-0
3-[(4S)-5-OXO-2-(TRIFLUOROMETHYL)-1,4,5,6,7,8-HEXAHYDROQUINOLIN-4-YL]BENZONITRILE
Name3-[(4S)-5-OXO-2-(TRIFLUOROMETHYL)-1,4,5,6,7,8-HEXAHYDROQUINOLIN-4-YL]BENZONITRILE
1Identification
【Name】
3-[(4S)-5-OXO-2-(TRIFLUOROMETHYL)-1,4,5,6,7,8-HEXAHYDROQUINOLIN-4-YL]BENZONITRILE
【CAS】
【MDL】
MFCD00944017
【English Synonyms】
【Formula】
C17 H13 F3 N2 O
【MolWeight】
318.297
【Inchi】
InChI=1S/C17H13F3N2O/c18-17(19,20)15-8-12(11-4-1-3-10(7-11)9-21)16-13(22-15)5-2-6-14(16)23/h1,3-4,7-8,12,22H,2,5-6H2/t12-/m0/s1
【InChIKey】
InChIKey=RUVMMEREJMHLOS-LBPRGKRZSA-N
【SMILES】
c1cc(cc(c1)[C@@H]2C=C(NC3=C2C(=O)CCC3)C(F)(F)F)C#N
【MOL File】
3-[(4S)-5-OXO-2-(TRI….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:3
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
3-[(4S)-5-OXO-2-(TRIFLUOROMETHYL)-1,4,5,6,7,8-HEXAHYDROQUINOLIN-4-YL]BENZONITRILE.cml