ISDA: 5OSU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: AFW

IUPAC Name: [3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccccc2)cc1

InChI: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

InChI Key: ZUOUZKKEUPVFJK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H13 Cl F3 N O

Molecular weight: 315.718

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	[3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C15H13ClF3NO/c1-21-14-5-3-10(15(17,18)19)7-12(14)11-4-2-9(8-20)6-13(11)16/h2-7H,8,20H2,1H3
InChIKey	InChI	1.03	VOTNOJWYNLDIBK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1c2ccc(CN)cc2Cl)C(F)(F)F
SMILES	CACTVS	3.385	COc1ccc(cc1c2ccc(CN)cc2Cl)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc(cc1c2ccc(cc2Cl)CN)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1c2ccc(cc2Cl)CN)C(F)(F)F

Chemical Database Mapping

Database	Reference ID
PubChem	134812595