ISDA: 9M99

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EE6

IUPAC Name: N-[(4-fluorophenyl)methyl]-4-oxidanyl-butanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H14 F N O2

Molecular weight: 211.233

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(4-fluorophenyl)methyl]-4-oxidanyl-butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H14FNO2/c12-10-5-3-9(4-6-10)8-13-11(15)2-1-7-14/h3-6,14H,1-2,7-8H2,(H,13,15)
InChIKey	InChI	1.06	SBSPYHWRGOXXLG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCCC(=O)NCc1ccc(F)cc1
SMILES	CACTVS	3.385	OCCCC(=O)NCc1ccc(F)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CNC(=O)CCCO)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CNC(=O)CCCO)F

Chemical Database Mapping