3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile

• ChemBase ID: 100496
• Molecular Formular: C9H5ClFNO
• Molecular Mass: 197.5935032
• Monoisotopic Mass: 197.00436969
• SMILES: Clc1c(c(ccc1)F)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C9H5ClFNO/c10-6-2-1-3-7(11)9(6)8(13)4-5-12/h1-3H,4H2
• InChIKey: VABHMTVOJXTKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile
• Synonyms: 2-Chloro-6-fluorobenzoylacetonitrile

Database IDs

• MDL Number: MFCD08458113
• PubChem SID: 162087835
• PubChem CID: 24703509

CALCULATED PROPERTIES

• Acid pKa: 11.762166
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.227817
• LogD (pH = 7.4): 2.2277985
• Log P: 2.2278173
• Molar Refractivity: 46.8054 cm^3
• Polarizability: 17.41531 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true