methyl({1-[3-(trifluoromethyl)phenyl]ethyl})amine

• ChemBase ID: 99430
• Molecular Formular: C10H12F3N
• Molecular Mass: 203.2041896
• Monoisotopic Mass: 203.09218405
• SMILES: N(C(c1cccc(c1)C(F)(F)F)C)C
• Canonical SMILES: CNC(c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C10H12F3N/c1-7(14-2)8-4-3-5-9(6-8)10(11,12)13/h3-7,14H,1-2H3
• InChIKey: JRSKXURJVQNHMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({1-[3-(trifluoromethyl)phenyl]ethyl})amine
• IUPAC Traditional name: methyl({1-[3-(trifluoromethyl)phenyl]ethyl})amine
• Synonyms: N-Methyl-1-[3-(trifluoromethyl)phenyl]ethylamine; alpha,N-Dimethyl-3-(trifluoromethyl)benzylamine; methyl({1-[3-(trifluoromethyl)phenyl]ethyl})amine

Database IDs

• CAS Number: 118761-99-2
• MDL Number: MFCD09043460
• PubChem SID: 162085698
• PubChem CID: 16771160

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.358546
• LogD (pH = 7.4): 0.6691046
• Log P: 2.826018
• Molar Refractivity: 49.6985 cm^3
• Polarizability: 18.406736 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.702

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%