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

• ChemBase ID: 254222
• Molecular Formular: C9H10F3N
• Molecular Mass: 189.1776096
• Monoisotopic Mass: 189.07653399
• SMILES: C(c1c(CNC)cccc1)(F)(F)F
• Canonical SMILES: CNCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H10F3N/c1-13-6-7-4-2-3-5-8(7)9(10,11)12/h2-5,13H,6H2,1H3
• InChIKey: GKOKBYDWCYRBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(trifluoromethyl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[2-(trifluoromethyl)phenyl]methyl})amine
• Synonyms: N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine; N-methyl-N-[2-(trifluoromethyl)benzyl]amine

Database IDs

• CAS Number: 296276-41-0
• MDL Number: MFCD02689994
• PubChem SID: 164310132
• PubChem CID: 2064101

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7515779
• LogD (pH = 7.4): 0.40138072
• Log P: 2.4094431
• Molar Refractivity: 45.2797 cm^3
• Polarizability: 16.595312 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.393

Product Information

• Purity: 95%