ISDA: 9IDG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I22

IUPAC Name: 2-(trifluoromethyl)-3~{H}-pyridin-6-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C=CCC=N1

InChI: InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1,3-4H,2H2

InChI Key: CSMMEAYSMCAJPJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H4 F3 N O

Molecular weight: 163.097

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(trifluoromethyl)-3~{H}-pyridin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C6H4F3NO/c7-6(8,9)4-2-1-3-5(11)10-4/h1,3H,2H2
InChIKey	InChI	1.06	GEAZDKVRHATOJF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)C1=NC(=O)C=CC1
SMILES	CACTVS	3.385	FC(F)(F)C1=NC(=O)C=CC1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1C=CC(=O)N=C1C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	C1C=CC(=O)N=C1C(F)(F)F