N-(4-cyano-2-fluoro-5-methylphenyl)-3-oxobutanamide

C12H11FN2O2 — CID 54244521

IUPACN-(4-cyano-2-fluoro-5-methylphenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1cc(C)c(C#N)cc1F
InChIInChI=1S/C12H11FN2O2/c1-7-3-11(10(13)5-9(7)6-14)15-12(17)4-8(2)16/h3,5H,4H2,1-2H3,(H,15,17)
InChIKeyQSHUEWHKTIZKSO-UHFFFAOYSA-N
MW234.23 g/mol
LogP1.92
Rot. Bonds3

About N-(4-cyano-2-fluoro-5-methylphenyl)-3-oxobutanamide

N-(4-cyano-2-fluoro-5-methylphenyl)-3-oxobutanamide (PubChem CID 54244521) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is N-(4-cyano-2-fluoro-5-methylphenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(4-cyano-2-fluoro-5-methylphenyl)-3-oxobutanamide
PubChem CID54244521
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC NameN-(4-cyano-2-fluoro-5-methylphenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1cc(C)c(C#N)cc1F
InChIInChI=1S/C12H11FN2O2/c1-7-3-11(10(13)5-9(7)6-14)15-12(17)4-8(2)16/h3,5H,4H2,1-2H3,(H,15,17)
InChIKeyQSHUEWHKTIZKSO-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-cyano-2-fluoro-5-methylphenyl)-3-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-cyano-2,5-dimethylphenyl)acetamide
CID 10910295
ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate
CID 169035978
N-(2-cyanophenyl)-2-(2,4-difluoroanilino)acetamide
CID 109011065
N-[5-(2-chloropropanoyl)-2-fluorophenyl]-3-oxobutanamide
CID 57069458
N-(2-amino-4-fluorophenyl)-3-oxobutanamide
CID 110477415
N-(5-chloro-2-cyanophenyl)-2-(5-chloro-2-methylanilino)acetamide
CID 9102944
N-(4-cyano-2-fluoro-5-methoxyphenyl)-2-pentoxyacetamide
CID 126832694
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
N-(5-bromo-4-fluoro-2-methylphenyl)-2-cyanoacetamide
CID 103280880
5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953
5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile
CID 171011077
N-(4-cyano-1H-pyrazol-5-yl)-3-oxobutanamide
CID 110470623

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2-fluoro-5-methylphenyl)-3-oxobutanamide?
The IUPAC name of N-(4-cyano-2-fluoro-5-methylphenyl)-3-oxobutanamide (CID 54244521) is N-(4-cyano-2-fluoro-5-methylphenyl)-3-oxobutanamide.
What is the SMILES notation for N-(4-cyano-2-fluoro-5-methylphenyl)-3-oxobutanamide?
The canonical SMILES for N-(4-cyano-2-fluoro-5-methylphenyl)-3-oxobutanamide is CC(=O)CC(=O)Nc1cc(C)c(C#N)cc1F.
What is the InChIKey of N-(4-cyano-2-fluoro-5-methylphenyl)-3-oxobutanamide?
The InChIKey is QSHUEWHKTIZKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-7-3-11(10(13)5-9(7)6-14)15-12(17)4-8(2)16/h3,5H,4H2,1-2H3,(H,15,17).
What are the key properties of N-(4-cyano-2-fluoro-5-methylphenyl)-3-oxobutanamide?
N-(4-cyano-2-fluoro-5-methylphenyl)-3-oxobutanamide has a molecular weight of 234.23 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2-fluoro-5-methylphenyl)-3-oxobutanamide is sourced from PubChem (CID 54244521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).