2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine

• ChemBase ID: 268392
• Molecular Formular: C11H14F3N
• Molecular Mass: 217.2307696
• Monoisotopic Mass: 217.10783411
• SMILES: C(c1cc(C(N)C(C)C)ccc1)(F)(F)F
• Canonical SMILES: CC(C(c1cccc(c1)C(F)(F)F)N)C
• InChI: InChI=1S/C11H14F3N/c1-7(2)10(15)8-4-3-5-9(6-8)11(12,13)14/h3-7,10H,15H2,1-2H3
• InChIKey: CXPBPAWRMVONLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
• IUPAC Traditional name: 2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
• Synonyms: 2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine

Database IDs

• MDL Number: MFCD11148421
• PubChem SID: 164324302
• PubChem CID: 43825143

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.27554858
• LogD (pH = 7.4): 1.0411032
• Log P: 3.280933
• Molar Refractivity: 53.9195 cm^3
• Polarizability: 20.223467 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.214

Product Information

• Purity: 95%