ISDA: 9QZX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JBF

IUPAC Name: 7-(trifluoromethyl)-1~{H}-quinolin-4-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc[nH]c2ccccc12

InChI: InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)

InChI Key: PMZDQRJGMBOQBF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H6 F3 N O

Molecular weight: 213.156

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 0

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-(trifluoromethyl)-1~{H}-quinolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H6F3NO/c11-10(12,13)6-1-2-7-8(5-6)14-4-3-9(7)15/h1-5H,(H,14,15)
InChIKey	InChI	1.06	OWPLFJSQLPTCHS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccc2C(=O)C=CNc2c1
SMILES	CACTVS	3.385	FC(F)(F)c1ccc2C(=O)C=CNc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(F)(F)F)NC=CC2=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(F)(F)F)NC=CC2=O

Chemical Database Mapping