3-[2-(trifluoromethyl)phenyl]butan-2-amine

• ChemBase ID: 245533
• Molecular Formular: C11H14F3N
• Molecular Mass: 217.2307696
• Monoisotopic Mass: 217.10783411
• SMILES: C(c1c(C(C(N)C)C)cccc1)(F)(F)F
• Canonical SMILES: CC(C(c1ccccc1C(F)(F)F)C)N
• InChI: InChI=1S/C11H14F3N/c1-7(8(2)15)9-5-3-4-6-10(9)11(12,13)14/h3-8H,15H2,1-2H3
• InChIKey: UQBSLKCKICAAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18288800
• PubChem SID: 164301443
• PubChem CID: 63197894

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.029930413
• LogD (pH = 7.4): 0.61255974
• Log P: 3.0470717
• Molar Refractivity: 54.1505 cm^3
• Polarizability: 20.155048 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.024

Product Information

• Purity: 95%