methyl[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amine

• ChemBase ID: 98513
• Molecular Formular: C10H12F3N
• Molecular Mass: 203.2041896
• Monoisotopic Mass: 203.09218405
• SMILES: N([C@@H](c1ccc(cc1)C(F)(F)F)C)C
• Canonical SMILES: CN[C@@H](c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C10H12F3N/c1-7(14-2)8-3-5-9(6-4-8)10(11,12)13/h3-7,14H,1-2H3/t7-/m1/s1
• InChIKey: HJCYBPVJJPKIFJ-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amine
• IUPAC Traditional name: methyl[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amine
• Synonyms: 4-[(1R)-1-(methylamino)ethyl]benzotrifluoride; (1R)-N-Methyl-1-[4-(trifluoromethyl)phenyl]ethylamine; (1S)-N-{1-[4-(trifluoromethyl)phenyl]ethyl}methylamine; (1S)-N-Methyl-1-[4-(trifluoromethyl)phenyl]ethylamine

Database IDs

• CAS Number: 672906-72-8; 672906-71-7
• MDL Number: MFCD07779107
• PubChem SID: 162084931
• PubChem CID: 24888886

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.363578
• LogD (pH = 7.4): 0.63060707
• 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