ISDA: 10AD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E02

IUPAC Name: 3-[2-oxidanyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1~{H}-benzimidazol-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c2ccccc2n1-c1ccccc1

InChI: InChI=1S/C13H10N2O/c16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h1-9H,(H,14,16)

InChI Key: OLMPQQPQSTVRPB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H8 F6 N2 O2

Molecular weight: 362.227

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[2-oxidanyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1~{H}-benzimidazol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25)
InChIKey	InChI	1.06	YLFMCMWKHSDUCT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1N2C(=O)Nc3cc(ccc23)C(F)(F)F)C(F)(F)F
SMILES	CACTVS	3.385	Oc1ccc(cc1N2C(=O)Nc3cc(ccc23)C(F)(F)F)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(F)(F)F)NC(=O)N2c3cc(ccc3O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(F)(F)F)NC(=O)N2c3cc(ccc3O)C(F)(F)F

Chemical Database Mapping