ISDA: 6SJM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: LFZ

IUPAC Name: 2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethanoic acid

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: C16 H10 F6 O2

Molecular weight: 348.240

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H10F6O2/c17-15(18,19)12-6-11(7-13(8-12)16(20,21)22)10-3-1-9(2-4-10)5-14(23)24/h1-4,6-8H,5H2,(H,23,24)
InChIKey	InChI	1.03	QXUJSELRLOECDC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)Cc1ccc(cc1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
SMILES	CACTVS	3.385	OC(=O)Cc1ccc(cc1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC(=O)O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC(=O)O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F

Chemical Database Mapping

Database	Reference ID
PubChem	23005221