1-(2,6-difluorophenyl)-2,2,2-trifluoroethan-1-amine hydrochloride

• ChemBase ID: 248818
• Molecular Formular: C8H7ClF5N
• Molecular Mass: 247.592896
• Monoisotopic Mass: 247.01871801
• SMILES: c1(C(C(F)(F)F)N)c(F)cccc1F.Cl
• Canonical SMILES: NC(C(F)(F)F)c1c(F)cccc1F.Cl
• InChI: InChI=1S/C8H6F5N.ClH/c9-4-2-1-3-5(10)6(4)7(14)8(11,12)13;/h1-3,7H,14H2;1H
• InChIKey: IDJBICBHKKWVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluorophenyl)-2,2,2-trifluoroethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(2,6-difluorophenyl)-2,2,2-trifluoroethanamine hydrochloride
• Synonyms: 1-(2,6-difluorophenyl)-2,2,2-trifluoroethan-1-amine hydrochloride

Database IDs

• PubChem SID: 164304728
• PubChem CID: 71758595

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3802147
• LogD (pH = 7.4): 2.3990362
• Log P: 2.3992815
• Molar Refractivity: 40.0845 cm^3
• Polarizability: 14.619338 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 2.153

Product Information

• Purity: 95%