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

• ChemBase ID: 55274
• Molecular Formular: C9H10F3N
• Molecular Mass: 189.1776096
• Monoisotopic Mass: 189.07653399
• SMILES: C(c1cc(CNC)ccc1)(F)(F)F
• Canonical SMILES: CNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H10F3N/c1-13-6-7-3-2-4-8(5-7)9(10,11)12/h2-5,13H,6H2,1H3
• InChIKey: JFLPPELZYKHKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(trifluoromethyl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[3-(trifluoromethyl)phenyl]methyl})amine
• Synonyms: methyl({[3-(trifluoromethyl)phenyl]methyl})amine; N-methyl-N-[3-(trifluoromethyl)benzyl]amine; N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine; N-Methyl-1-[3-(trifluoromethyl)phenyl]methanamine hydrochloride

Database IDs

• CAS Number: 90390-07-1
• MDL Number: MFCD12197077; MFCD04115410
• PubChem SID: 162060037
• PubChem CID: 485414

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.76361024
• LogD (pH = 7.4): 0.33076745
• Log P: 2.4094431
• Molar Refractivity: 45.2797 cm^3
• Polarizability: 16.595304 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%