ISDA: 45MA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1FF8

IUPAC Name: 2-[3,5-bis(chloranyl)-6-[2-chloranyl-4-(trifluoromethyl)phenyl]pyridin-2-yl]oxyethanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccccn2)cc1

InChI: InChI=1S/C11H9N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-9H

InChI Key: VQGHOUODWALEFC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H7 Cl3 F3 N O3

Molecular weight: 400.564

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[3,5-bis(chloranyl)-6-[2-chloranyl-4-(trifluoromethyl)phenyl]pyridin-2-yl]oxyethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H7Cl3F3NO3/c15-8-3-6(14(18,19)20)1-2-7(8)12-9(16)4-10(17)13(21-12)24-5-11(22)23/h1-4H,5H2,(H,22,23)
InChIKey	InChI	1.06	QCYBABLPUKGPIN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)COc1nc(c(Cl)cc1Cl)c2ccc(cc2Cl)C(F)(F)F
SMILES	CACTVS	3.385	OC(=O)COc1nc(c(Cl)cc1Cl)c2ccc(cc2Cl)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C(F)(F)F)Cl)c2c(cc(c(n2)OCC(=O)O)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C(F)(F)F)Cl)c2c(cc(c(n2)OCC(=O)O)Cl)Cl