2-[(4-fluorophenyl)methyl]-3-hydroxypropanenitrile

• ChemBase ID: 264487
• Molecular Formular: C10H10FNO
• Molecular Mass: 179.1909032
• Monoisotopic Mass: 179.07464217
• SMILES: N#CC(Cc1ccc(F)cc1)CO
• Canonical SMILES: OCC(Cc1ccc(cc1)F)C#N
• InChI: InChI=1S/C10H10FNO/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-4,9,13H,5,7H2
• InChIKey: KWFISRFRHISQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methyl]-3-hydroxypropanenitrile
• IUPAC Traditional name: 2-[(4-fluorophenyl)methyl]-3-hydroxypropanenitrile
• Synonyms: 2-[(4-fluorophenyl)methyl]-3-hydroxypropanenitrile

Database IDs

• MDL Number: MFCD13368230
• PubChem SID: 164320397
• PubChem CID: 47002215

CALCULATED PROPERTIES

• Acid pKa: 14.733305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5184287
• LogD (pH = 7.4): 1.5184287
• Log P: 1.5184287
• Molar Refractivity: 47.5115 cm^3
• Polarizability: 17.835146 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.925

Product Information

• Purity: 95%