2-cyano-N-(4-fluorophenyl)-3-oxopentanamide

C12H11FN2O2 — CID 54427068

IUPAC2-cyano-N-(4-fluorophenyl)-3-oxopentanamide
SMILESCCC(=O)C(C#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H11FN2O2/c1-2-11(16)10(7-14)12(17)15-9-5-3-8(13)4-6-9/h3-6,10H,2H2,1H3,(H,15,17)
InChIKeyWEVPEHIMRBEOMQ-UHFFFAOYSA-N
MW234.23 g/mol
LogP1.88
Rot. Bonds4

About 2-cyano-N-(4-fluorophenyl)-3-oxopentanamide

2-cyano-N-(4-fluorophenyl)-3-oxopentanamide (PubChem CID 54427068) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 2-cyano-N-(4-fluorophenyl)-3-oxopentanamide.

Molecular Properties

Compound Name2-cyano-N-(4-fluorophenyl)-3-oxopentanamide
PubChem CID54427068
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name2-cyano-N-(4-fluorophenyl)-3-oxopentanamide
SMILESCCC(=O)C(C#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H11FN2O2/c1-2-11(16)10(7-14)12(17)15-9-5-3-8(13)4-6-9/h3-6,10H,2H2,1H3,(H,15,17)
InChIKeyWEVPEHIMRBEOMQ-UHFFFAOYSA-N
XLogP1.88
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.88
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

(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
CID 98450272
N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide
CID 54133519
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
3-cyano-N-(4-fluorophenyl)-2-methylpropanamide
CID 82112843
3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
CID 98450143
(2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 98448720
2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide
CID 54024914
2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide
CID 47275627
2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide
CID 47275770
(2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
CID 155903757
ethyl 3-anilino-2-cyano-3-oxopropanoate
CID 15707517

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-fluorophenyl)-3-oxopentanamide?
The IUPAC name of 2-cyano-N-(4-fluorophenyl)-3-oxopentanamide (CID 54427068) is 2-cyano-N-(4-fluorophenyl)-3-oxopentanamide.
What is the SMILES notation for 2-cyano-N-(4-fluorophenyl)-3-oxopentanamide?
The canonical SMILES for 2-cyano-N-(4-fluorophenyl)-3-oxopentanamide is CCC(=O)C(C#N)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-cyano-N-(4-fluorophenyl)-3-oxopentanamide?
The InChIKey is WEVPEHIMRBEOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-2-11(16)10(7-14)12(17)15-9-5-3-8(13)4-6-9/h3-6,10H,2H2,1H3,(H,15,17).
What are the key properties of 2-cyano-N-(4-fluorophenyl)-3-oxopentanamide?
2-cyano-N-(4-fluorophenyl)-3-oxopentanamide has a molecular weight of 234.23 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-fluorophenyl)-3-oxopentanamide is sourced from PubChem (CID 54427068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).