3-(2,5-difluorophenyl)-3-oxopropanenitrile

• ChemBase ID: 100493
• Molecular Formular: C9H5F2NO
• Molecular Mass: 181.1389064
• Monoisotopic Mass: 181.03392023
• SMILES: N#CCC(=O)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(cc1C(=O)CC#N)F
• InChI: InChI=1S/C9H5F2NO/c10-6-1-2-8(11)7(5-6)9(13)3-4-12/h1-2,5H,3H2
• InChIKey: MRKQEVHBBWQIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-difluorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2,5-difluorophenyl)-3-oxopropanenitrile
• Synonyms: 2,5-Difluorobenzoylacetonitrile

Database IDs

• MDL Number: MFCD02260805
• PubChem SID: 162086876
• PubChem CID: 12540175

CALCULATED PROPERTIES

• Acid pKa: 11.689411
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7664742
• LogD (pH = 7.4): 1.7664522
• Log P: 1.7664745
• Molar Refractivity: 42.217 cm^3
• Polarizability: 15.25064 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true