2-(3,4,5-trifluorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 247660
• Molecular Formular: C8H9ClF3N
• Molecular Mass: 211.6119696
• Monoisotopic Mass: 211.03756163
• SMILES: c1(c(cc(cc1F)CCN)F)F.Cl
• Canonical SMILES: NCCc1cc(F)c(c(c1)F)F.Cl
• InChI: InChI=1S/C8H8F3N.ClH/c9-6-3-5(1-2-12)4-7(10)8(6)11;/h3-4H,1-2,12H2;1H
• InChIKey: XZZYPPHVCTXOBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trifluorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3,4,5-trifluorophenyl)ethanamine hydrochloride
• Synonyms: 2-(3,4,5-trifluorophenyl)ethan-1-amine hydrochloride

Database IDs

• PubChem SID: 164303570
• PubChem CID: 71758275

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1900774
• LogD (pH = 7.4): -0.4304953
• Log P: 1.8157812
• Molar Refractivity: 39.9356 cm^3
• Polarizability: 14.6367445 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.722

Product Information

• Purity: 95%