2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-amine

• ChemBase ID: 813894
• Molecular Formular: C11H14F3N
• Molecular Mass: 217.2307696
• Monoisotopic Mass: 217.10783411
• SMILES: C(C(C)(N)C)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: CC(Cc1ccc(cc1)C(F)(F)F)(N)C
• InChI: InChI=1S/C11H14F3N/c1-10(2,15)7-8-3-5-9(6-4-8)11(12,13)14/h3-6H,7,15H2,1-2H3
• InChIKey: LTPXSOIGSHRNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-amine
• IUPAC Traditional name: 2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-amine
• Synonyms: 2-methyl-1-(4-(trifluoromethyl)phenyl)propan-2-amine

Database IDs

• CAS Number: 459-00-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.06203839
• LogD (pH = 7.4): 0.33604878
• Log P: 2.9626756
• Molar Refractivity: 54.3171 cm^3
• Polarizability: 20.154781 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%