3-[4-(difluoromethoxy)phenyl]propanenitrile

• ChemBase ID: 238271
• Molecular Formular: C10H9F2NO
• Molecular Mass: 197.1813664
• Monoisotopic Mass: 197.06522035
• SMILES: N#CCCc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CCC#N)F
• InChI: InChI=1S/C10H9F2NO/c11-10(12)14-9-5-3-8(4-6-9)2-1-7-13/h3-6,10H,1-2H2
• InChIKey: OHJUATDHAPPOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(difluoromethoxy)phenyl]propanenitrile
• IUPAC Traditional name: 3-[4-(difluoromethoxy)phenyl]propanenitrile
• Synonyms: 3-[4-(difluoromethoxy)phenyl]propanenitrile

Database IDs

• MDL Number: MFCD09744618
• PubChem SID: 164294181
• PubChem CID: 53434418

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8825986
• LogD (pH = 7.4): 2.8825986
• Log P: 2.8825986
• Molar Refractivity: 47.418 cm^3
• Polarizability: 17.720165 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.068

Product Information

• Purity: 95%