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

• ChemBase ID: 255095
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: C(Oc1ccc(cc1)CNC)(F)(F)F
• Canonical SMILES: CNCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H10F3NO/c1-13-6-7-2-4-8(5-3-7)14-9(10,11)12/h2-5,13H,6H2,1H3
• InChIKey: WBMLSSLJETYFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09048713
• PubChem SID: 164311005
• PubChem CID: 16776268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21457821
• LogD (pH = 7.4): 0.8566719
• Log P: 2.9627063
• Molar Refractivity: 42.3763 cm^3
• Polarizability: 17.371296 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%