{3-[3,5-bis(trifluoromethyl)phenyl]propyl}(methyl)amine

• ChemBase ID: 808778
• Molecular Formular: C12H13F6N
• Molecular Mass: 285.2287392
• Monoisotopic Mass: 285.09521874
• SMILES: N(C)CCCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CNCCCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H13F6N/c1-19-4-2-3-8-5-9(11(13,14)15)7-10(6-8)12(16,17)18/h5-7,19H,2-4H2,1H3
• InChIKey: BUTOLHWWKQGMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[3,5-bis(trifluoromethyl)phenyl]propyl}(methyl)amine
• IUPAC Traditional name: {3-[3,5-bis(trifluoromethyl)phenyl]propyl}(methyl)amine
• Synonyms: [3-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-PROPYL]-METHYL-AMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7919596
• LogD (pH = 7.4): 1.3221687
• Log P: 4.0205216
• Molar Refractivity: 60.6094 cm^3
• Polarizability: 21.616606 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%