2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]acetonitrile

• ChemBase ID: 254224
• Molecular Formular: C11H7FN2O
• Molecular Mass: 202.1844832
• Monoisotopic Mass: 202.05424107
• SMILES: n1c(occ1CC#N)c1ccc(cc1)F
• Canonical SMILES: N#CCc1coc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C11H7FN2O/c12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11/h1-4,7H,5H2
• InChIKey: WAUSXDAVLUXHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]acetonitrile
• IUPAC Traditional name: 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]acetonitrile
• Synonyms: [2-(4-fluorophenyl)-1,3-oxazol-4-yl]acetonitrile

Database IDs

• MDL Number: MFCD09863268
• PubChem SID: 164310134
• PubChem CID: 17541239

CALCULATED PROPERTIES

• Acid pKa: 10.480927
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1641524
• LogD (pH = 7.4): 2.163797
• Log P: 2.164157
• Molar Refractivity: 62.0003 cm^3
• Polarizability: 19.786907 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.501

Product Information

• Purity: 95%