2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide

C13H16FN3O — CID 107781579

IUPAC2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H16FN3O/c1-3-17(2)13(18)9-16-8-10-4-5-12(14)11(6-10)7-15/h4-6,16H,3,8-9H2,1-2H3
InChIKeyDLONAEFXGLFFSO-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.27
Rot. Bonds5

About 2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide

2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide (PubChem CID 107781579) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide.

Molecular Properties

Compound Name2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide
PubChem CID107781579
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H16FN3O/c1-3-17(2)13(18)9-16-8-10-4-5-12(14)11(6-10)7-15/h4-6,16H,3,8-9H2,1-2H3
InChIKeyDLONAEFXGLFFSO-UHFFFAOYSA-N
XLogP1.27
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2,2-dimethylhydrazinyl)methyl]-2-fluorobenzonitrile
CID 107880389
2-[(3,4-dichlorophenyl)methylamino]-N-ethyl-N-methylacetamide
CID 104923577
2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
CID 107880413
N-ethyl-N-methyl-2-(quinolin-6-ylmethylamino)acetamide
CID 104923508
N-ethyl-2-[(2-fluoro-5-methylphenyl)methylamino]-N-methylacetamide
CID 104923539
3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea
CID 78925778
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 103758312
4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]methyl]-N-methylbenzamide
CID 104923328
4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
CID 107882873
5-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-fluorobenzonitrile
CID 107936103
2-[[3-(cyanomethoxy)phenyl]methylamino]-N-ethyl-N-methylacetamide
CID 107843173
5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880595

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide?
The IUPAC name of 2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide (CID 107781579) is 2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide.
What is the SMILES notation for 2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide?
The canonical SMILES for 2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide is CCN(C)C(=O)CNCc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide?
The InChIKey is DLONAEFXGLFFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-3-17(2)13(18)9-16-8-10-4-5-12(14)11(6-10)7-15/h4-6,16H,3,8-9H2,1-2H3.
What are the key properties of 2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide?
2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide has a molecular weight of 249.29 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide is sourced from PubChem (CID 107781579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).