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

• ChemBase ID: 263319
• Molecular Formular: C9H11F2NO
• Molecular Mass: 187.1865464
• Monoisotopic Mass: 187.08087042
• SMILES: C(Oc1cc(CNC)ccc1)(F)F
• Canonical SMILES: CNCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C9H11F2NO/c1-12-6-7-3-2-4-8(5-7)13-9(10)11/h2-5,9,12H,6H2,1H3
• InChIKey: YIPIEQYTUDZLEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(difluoromethoxy)phenyl]methyl}(methyl)amine
• IUPAC Traditional name: {[3-(difluoromethoxy)phenyl]methyl}(methyl)amine
• Synonyms: {[3-(difluoromethoxy)phenyl]methyl}(methyl)amine

Database IDs

• MDL Number: MFCD11630170
• PubChem SID: 164319229
• PubChem CID: 43278305

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.86946887
• LogD (pH = 7.4): 0.23995544
• Log P: 2.3006816
• Molar Refractivity: 45.7781 cm^3
• Polarizability: 17.51477 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%