2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide

C12H11FN2O2 — CID 54542858

IUPAC2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide
SMILESCC(=O)C(C#N)C(=O)Nc1ccc(F)c(C)c1
InChIInChI=1S/C12H11FN2O2/c1-7-5-9(3-4-11(7)13)15-12(17)10(6-14)8(2)16/h3-5,10H,1-2H3,(H,15,17)
InChIKeyZEMDFTAHNIIRSV-UHFFFAOYSA-N
MW234.23 g/mol
LogP1.80
Rot. Bonds3

About 2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide

2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide (PubChem CID 54542858) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide
PubChem CID54542858
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide
SMILESCC(=O)C(C#N)C(=O)Nc1ccc(F)c(C)c1
InChIInChI=1S/C12H11FN2O2/c1-7-5-9(3-4-11(7)13)15-12(17)10(6-14)8(2)16/h3-5,10H,1-2H3,(H,15,17)
InChIKeyZEMDFTAHNIIRSV-UHFFFAOYSA-N
XLogP1.80
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluoro-3-methylphenyl)-2-hydroxypropanamide
CID 115140347
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)propanamide
CID 62813030
(2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
CID 155903757
N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide
CID 54416588
2-bromo-N-(4-fluoro-3-methylphenyl)butanamide
CID 62856020
3-amino-N-(4-fluoro-3-methylphenyl)-2-hydroxypropanamide
CID 115180231
3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
(2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide
CID 6929529
2-amino-N-(4-fluoro-3-methylphenyl)-2-phenylacetamide
CID 55118745
(2R)-2-amino-N-(4-fluoro-3-methylphenyl)-3-phenylpropanamide
CID 78917568
6-amino-N-(4-fluoro-3-methylphenyl)-2-methylheptanamide
CID 65291128
N-(3-chloro-4-fluorophenyl)-2-cyano-3-(5-methyl-1,3-oxazol-4-yl)-3-oxopropanamide
CID 102554451

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide?
The IUPAC name of 2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide (CID 54542858) is 2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide.
What is the SMILES notation for 2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide?
The canonical SMILES for 2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide is CC(=O)C(C#N)C(=O)Nc1ccc(F)c(C)c1.
What is the InChIKey of 2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide?
The InChIKey is ZEMDFTAHNIIRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-7-5-9(3-4-11(7)13)15-12(17)10(6-14)8(2)16/h3-5,10H,1-2H3,(H,15,17).
What are the key properties of 2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide?
2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide has a molecular weight of 234.23 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide is sourced from PubChem (CID 54542858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).