1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-amine

• ChemBase ID: 100866
• Molecular Formular: C10H9F6N
• Molecular Mass: 257.1755792
• Monoisotopic Mass: 257.06391861
• SMILES: FC(c1cc(cc(c1)C(N)C)C(F)(F)F)(F)F
• Canonical SMILES: CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N
• InChI: InChI=1S/C10H9F6N/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5H,17H2,1H3
• InChIKey: PFVWEAYXWZFSSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)phenyl]ethanamine
• Synonyms: (RS)-1-[3,5-Bis(trifluoromethyl)phenyl]ethylamine 97% min

Database IDs

• CAS Number: 187085-97-8
• MDL Number: MFCD04038875
• PubChem SID: 162086657
• PubChem CID: 2782232

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.28297505
• LogD (pH = 7.4): 1.2188541
• Log P: 3.2712862
• Molar Refractivity: 50.8976 cm^3
• Polarizability: 18.147049 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant