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

• ChemBase ID: 99433
• Molecular Formular: C10H12F3N
• Molecular Mass: 203.2041896
• Monoisotopic Mass: 203.09218405
• SMILES: N([C@H](c1cc(ccc1)C(F)(F)F)C)C
• Canonical SMILES: CN[C@H](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/t7-/m0/s1
• InChIKey: JRSKXURJVQNHMS-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amine
• IUPAC Traditional name: methyl[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amine
• Synonyms: (1R)-N-{1-[3-(trifluoromethyl)phenyl]ethyl}methylamine; (1R)-N-Methyl-1-[3-(trifluoromethyl)phenyl]ethylamine

Database IDs

• PubChem SID: 162105296
• PubChem CID: 24890734

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

Safety Information

• Storage Warning: Irritant