3-(3-bromo-4-fluorophenyl)-3-oxopropanenitrile

• ChemBase ID: 100499
• Molecular Formular: C9H5BrFNO
• Molecular Mass: 242.0445032
• Monoisotopic Mass: 240.95385401
• SMILES: Brc1c(ccc(c1)C(=O)CC#N)F
• Canonical SMILES: N#CCC(=O)c1ccc(c(c1)Br)F
• InChI: InChI=1S/C9H5BrFNO/c10-7-5-6(1-2-8(7)11)9(13)3-4-12/h1-2,5H,3H2
• InChIKey: LDRVPDDDAYDBDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromo-4-fluorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(3-bromo-4-fluorophenyl)-3-oxopropanenitrile
• Synonyms: 3-Bromo-4-fluorobenzoylacetonitrile

Database IDs

• MDL Number: MFCD02260788
• PubChem SID: 162086400
• PubChem CID: 40429532

CALCULATED PROPERTIES

• Acid pKa: 12.994946
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3925252
• LogD (pH = 7.4): 2.392524
• Log P: 2.3925252
• Molar Refractivity: 49.6234 cm^3
• Polarizability: 18.456785 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true