ISDA: 7G1P

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WPK

IUPAC Name: 6-chloro-5-fluoro-1H-benzimidazole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2[nH]cnc2c1

InChI: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)

InChI Key: HYZJCKYKOHLVJF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H4 Cl F N2

Molecular weight: 170.571

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 0

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	6-chloro-5-fluoro-1H-benzimidazole
OpenEye OEToolkits	2.0.7	6-chloranyl-5-fluoranyl-1~{H}-benzimidazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc2nc[NH]c2cc1Cl
InChI	InChI	1.06	InChI=1S/C7H4ClFN2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)
InChIKey	InChI	1.06	YITVVUARATZCAT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc2nc[nH]c2cc1Cl
SMILES	CACTVS	3.385	Fc1cc2nc[nH]c2cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c2c(cc(c1Cl)F)nc[nH]2
SMILES	OpenEye OEToolkits	2.0.7	c1c2c(cc(c1Cl)F)nc[nH]2

Chemical Database Mapping