2,2,2-trifluoro-1-(3-fluorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 29891
• Molecular Formular: C8H8ClF4N
• Molecular Mass: 229.6024328
• Monoisotopic Mass: 229.02813982
• SMILES: NC(C(F)(F)F)c1cc(ccc1)F.Cl
• Canonical SMILES: Fc1cccc(c1)C(C(F)(F)F)N.Cl
• InChI: InChI=1S/C8H7F4N.ClH/c9-6-3-1-2-5(4-6)7(13)8(10,11)12;/h1-4,7H,13H2;1H
• InChIKey: XNWPGRAQALZJNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(3-fluorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2,2,2-trifluoro-1-(3-fluorophenyl)ethanamine hydrochloride
• Synonyms: 2,2,2-Trifluoro-1-(3-fluorophenyl)ethylamine hydrochloride

Database IDs

• MDL Number: MFCD10565658
• PubChem SID: 160993198
• PubChem CID: 45790500

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1900184
• LogD (pH = 7.4): 2.2556748
• Log P: 2.2565794
• Molar Refractivity: 39.8681 cm^3
• Polarizability: 14.683522 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%