ISDA: 7ILW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CNC

IUPAC Name: 4-(dimethylamino)-N-ethyl-3-fluorobenzamide

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 H15 F N2 O

Molecular weight: 210.248

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-(dimethylamino)-N-ethyl-3-fluorobenzamide
OpenEye OEToolkits	3.1.0.0	4-(dimethylamino)-~{N}-ethyl-3-fluoranyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1cc(ccc1N(C)C)C(=O)NCC
InChI	InChI	1.06	InChI=1S/C11H15FN2O/c1-4-13-11(15)8-5-6-10(14(2)3)9(12)7-8/h5-7H,4H2,1-3H3,(H,13,15)
InChIKey	InChI	1.06	DKFKPKCWATUBSJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNC(=O)c1ccc(N(C)C)c(F)c1
SMILES	CACTVS	3.385	CCNC(=O)c1ccc(N(C)C)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCNC(=O)c1ccc(c(c1)F)N(C)C
SMILES	OpenEye OEToolkits	3.1.0.0	CCNC(=O)c1ccc(c(c1)F)N(C)C