[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](methyl)amine

• ChemBase ID: 94056
• Molecular Formular: C11H11F6N
• Molecular Mass: 271.2021592
• Monoisotopic Mass: 271.07956868
• SMILES: N([C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C
• Canonical SMILES: CN[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C11H11F6N/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3-6,18H,1-2H3/t6-/m1/s1
• InChIKey: ZHIAARPZLAPMHX-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](methyl)amine
• IUPAC Traditional name: [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](methyl)amine
• Synonyms: (1R)-1-[3,5-Bis(trifluoromethyl)phenyl]-N-methylethanamine; (1R)-1-[3,5-Bis(trifluoromethyl)phenyl]-N-methylethylamine; (S)-N-Methyl-1-[3,5-bis(trifluoromethyl)phenyl]ethylamine

Database IDs

• CAS Number: 334477-60-0; 511256-36-3
• MDL Number: MFCD07779109; MFCD07779108
• PubChem SID: 162080711
• PubChem CID: 16202291

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5471956
• LogD (pH = 7.4): 1.7191277
• Log P: 3.7038667
• Molar Refractivity: 55.6722 cm^3
• Polarizability: 19.90798 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant