2-cyano-N-(2-fluoro-5-propanoylphenyl)propanamide

C13H13FN2O2 — CID 166263365

IUPAC2-cyano-N-(2-fluoro-5-propanoylphenyl)propanamide
SMILESCCC(=O)c1ccc(F)c(NC(=O)C(C)C#N)c1
InChIInChI=1S/C13H13FN2O2/c1-3-12(17)9-4-5-10(14)11(6-9)16-13(18)8(2)7-15/h4-6,8H,3H2,1-2H3,(H,16,18)
InChIKeyXFOQINHVDLODAV-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.52
Rot. Bonds4

About 2-cyano-N-(2-fluoro-5-propanoylphenyl)propanamide

2-cyano-N-(2-fluoro-5-propanoylphenyl)propanamide (PubChem CID 166263365) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-cyano-N-(2-fluoro-5-propanoylphenyl)propanamide.

Molecular Properties

Compound Name2-cyano-N-(2-fluoro-5-propanoylphenyl)propanamide
PubChem CID166263365
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name2-cyano-N-(2-fluoro-5-propanoylphenyl)propanamide
SMILESCCC(=O)c1ccc(F)c(NC(=O)C(C)C#N)c1
InChIInChI=1S/C13H13FN2O2/c1-3-12(17)9-4-5-10(14)11(6-9)16-13(18)8(2)7-15/h4-6,8H,3H2,1-2H3,(H,16,18)
InChIKeyXFOQINHVDLODAV-UHFFFAOYSA-N
XLogP2.52
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N-(2,4-difluorophenyl)propanamide
CID 55208250
N-(2-fluoro-5-propanoylphenyl)-5-oxohexanamide
CID 166263366
methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate
CID 43703145
N-(3-bromo-4-fluorophenyl)-2-cyanopropanamide
CID 115664983
methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride
CID 119278003
methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride
CID 119702256
5-(3-cyanobutanoyl)-2-fluorobenzonitrile
CID 107936487
N-(4-bromo-2-cyanophenyl)-2-cyanopropanamide
CID 82708389
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473
3-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzamide
CID 104902798
2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 63037558
3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid
CID 65225321

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-fluoro-5-propanoylphenyl)propanamide?
The IUPAC name of 2-cyano-N-(2-fluoro-5-propanoylphenyl)propanamide (CID 166263365) is 2-cyano-N-(2-fluoro-5-propanoylphenyl)propanamide.
What is the SMILES notation for 2-cyano-N-(2-fluoro-5-propanoylphenyl)propanamide?
The canonical SMILES for 2-cyano-N-(2-fluoro-5-propanoylphenyl)propanamide is CCC(=O)c1ccc(F)c(NC(=O)C(C)C#N)c1.
What is the InChIKey of 2-cyano-N-(2-fluoro-5-propanoylphenyl)propanamide?
The InChIKey is XFOQINHVDLODAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-3-12(17)9-4-5-10(14)11(6-9)16-13(18)8(2)7-15/h4-6,8H,3H2,1-2H3,(H,16,18).
What are the key properties of 2-cyano-N-(2-fluoro-5-propanoylphenyl)propanamide?
2-cyano-N-(2-fluoro-5-propanoylphenyl)propanamide has a molecular weight of 248.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-fluoro-5-propanoylphenyl)propanamide is sourced from PubChem (CID 166263365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).