methyl({[2-(trifluoromethoxy)phenyl]methyl})amine

• ChemBase ID: 254223
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: C(Oc1c(CNC)cccc1)(F)(F)F
• Canonical SMILES: CNCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C9H10F3NO/c1-13-6-7-4-2-3-5-8(7)14-9(10,11)12/h2-5,13H,6H2,1H3
• InChIKey: VAWOGSOUTCITNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(trifluoromethoxy)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[2-(trifluoromethoxy)phenyl]methyl})amine
• Synonyms: N-methyl-N-[2-(trifluoromethoxy)benzyl]amine

Database IDs

• MDL Number: MFCD09046582
• PubChem SID: 164310133
• PubChem CID: 16774207

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.08511076
• LogD (pH = 7.4): 1.3708336
• Log P: 2.9627063
• Molar Refractivity: 42.3763 cm^3
• Polarizability: 17.37151 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.538

Product Information

• Purity: 95%