ISDA: 7ZKF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I1T

IUPAC Name: N-(4-((2-fluorophenyl)(hydroxy)methyl)phenyl)acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2ccccc2)cc1

InChI: InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2

InChI Key: CZZYITDELCSZES-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H14 F N O2

Molecular weight: 259.276

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[4-[(~{R})-(2-fluorophenyl)-oxidanyl-methyl]phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H14FNO2/c1-10(18)17-12-8-6-11(7-9-12)15(19)13-4-2-3-5-14(13)16/h2-9,15,19H,1H3,(H,17,18)/t15-/m1/s1
InChIKey	InChI	1.06	FGVHLIFJYKZKOI-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)Nc1ccc(cc1)[C@@H](O)c2ccccc2F
SMILES	CACTVS	3.385	CC(=O)Nc1ccc(cc1)[CH](O)c2ccccc2F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)Nc1ccc(cc1)[C@H](c2ccccc2F)O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)Nc1ccc(cc1)C(c2ccccc2F)O

Chemical Database Mapping

Database	Reference ID
PubChem	163410400