[1-(3,4-difluorophenyl)ethyl](methyl)amine

• ChemBase ID: 253462
• Molecular Formular: C9H11F2N
• Molecular Mass: 171.1871464
• Monoisotopic Mass: 171.0859558
• SMILES: c1(cc(ccc1F)C(NC)C)F
• Canonical SMILES: CNC(c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C9H11F2N/c1-6(12-2)7-3-4-8(10)9(11)5-7/h3-6,12H,1-2H3
• InChIKey: PBKIHZXPVAIQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,4-difluorophenyl)ethyl](methyl)amine
• IUPAC Traditional name: [1-(3,4-difluorophenyl)ethyl](methyl)amine
• Synonyms: N-[1-(3,4-difluorophenyl)ethyl]-N-methylamine

Database IDs

• MDL Number: MFCD09040524
• PubChem SID: 164309372
• PubChem CID: 16227837

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.90337753
• LogD (pH = 7.4): 0.34329614
• Log P: 2.2335734
• Molar Refractivity: 44.1576 cm^3
• Polarizability: 16.718586 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.035

Product Information

• Purity: 95%