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

• ChemBase ID: 99892
• Molecular Formular: C11H11F6N
• Molecular Mass: 271.2021592
• Monoisotopic Mass: 271.07956868
• SMILES: FC(c1cc(cc(c1)C(N)CC)C(F)(F)F)(F)F
• Canonical SMILES: CCC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N
• InChI: InChI=1S/C11H11F6N/c1-2-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5,9H,2,18H2,1H3
• InChIKey: JDBPNFXZESJTAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
• Synonyms: (RS)-1-[3,5-Bis(trifluoromethyl)phenyl]propylamine 97%

Database IDs

• CAS Number: 685503-45-1
• MDL Number: MFCD07784287
• PubChem SID: 162086139
• PubChem CID: 18543623

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.80089724
• LogD (pH = 7.4): 1.6977495
• Log P: 3.7938087
• Molar Refractivity: 55.4216 cm^3
• Polarizability: 19.907972 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant