3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxopropanenitrile

• ChemBase ID: 246668
• Molecular Formular: C10H5F4NO
• Molecular Mass: 231.1464128
• Monoisotopic Mass: 231.03072667
• SMILES: c1(C(F)(F)F)cc(C(=O)CC#N)ccc1F
• Canonical SMILES: N#CCC(=O)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C10H5F4NO/c11-8-2-1-6(9(16)3-4-15)5-7(8)10(12,13)14/h1-2,5H,3H2
• InChIKey: YYMKPIUYLMWMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxopropanenitrile
• Synonyms: 3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD16083874
• PubChem SID: 164302578
• PubChem CID: 53434428

CALCULATED PROPERTIES

• Acid pKa: 8.679958
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5013344
• LogD (pH = 7.4): 2.4794269
• Log P: 2.501621
• Molar Refractivity: 47.9743 cm^3
• Polarizability: 16.8913 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 1.904

Product Information

• Purity: 95%