C1CC2=C(C(C(=C(N2)C(F)(F)F)C(=O)O)C3=CC=CC(=C3)C#N)C(=O)C1
Nombre: 4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid
SMILES: C1CC2=C(C(C(=C(N2)C(F)(F)F)C(=O)O)C3=CC=CC(=C3)C#N)C(=O)C1

Molecular Processing

Molecular formula
C18H13F3N2O3
Molecular weight
362.31
Exact mass
362.0878
XLogP
3.15
TPSA
90.19
H-bond donors
2
H-bond acceptors
4
Rotatable bonds
2
Heavy atoms
26
Rings
3
Aromatic rings
1
Saturated rings
0
Aliphatic rings
2
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.278
Molar refractivity
83.63

Supplementary Information

InChIKey: YGDGIAUJXPSGEC-UHFFFAOYSA-N
Sinónimos
SCHEMBL59927282-(Trifluoromethyl)-4-(3-cyanophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylic acid4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylic acidPD069272(-)-4-(3-cyanophenyl)-2-trifluoromethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylic acid
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