{[4-(difluoromethoxy)phenyl]methyl}(methyl)amine

• ChemBase ID: 232949
• Molecular Formular: C9H11F2NO
• Molecular Mass: 187.1865464
• Monoisotopic Mass: 187.08087042
• SMILES: C(Oc1ccc(cc1)CNC)(F)F
• Canonical SMILES: CNCc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C9H11F2NO/c1-12-6-7-2-4-8(5-3-7)13-9(10)11/h2-5,9,12H,6H2,1H3
• InChIKey: OZLPONSQVQLJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(difluoromethoxy)phenyl]methyl}(methyl)amine
• IUPAC Traditional name: {[4-(difluoromethoxy)phenyl]methyl}(methyl)amine
• Synonyms: N-[4-(difluoromethoxy)benzyl]-N-methylamine

Database IDs

• CAS Number: 296276-42-1
• MDL Number: MFCD02689997
• PubChem SID: 164288859
• PubChem CID: 3857668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8793447
• LogD (pH = 7.4): 0.17608789
• Log P: 2.3006816
• Molar Refractivity: 45.7781 cm^3
• Polarizability: 17.514742 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.875

Product Information

• Purity: 95%