2,6-difluoro-4-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 267484
• Molecular Formular: C7H5ClF5N
• Molecular Mass: 233.566316
• Monoisotopic Mass: 233.00306795
• SMILES: C(c1cc(c(c(c1)F)N)F)(F)(F)F.Cl
• Canonical SMILES: Nc1c(F)cc(cc1F)C(F)(F)F.Cl
• InChI: InChI=1S/C7H4F5N.ClH/c8-4-1-3(7(10,11)12)2-5(9)6(4)13;/h1-2H,13H2;1H
• InChIKey: NCGLNXRCRZSFRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-4-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 2,6-difluoro-4-(trifluoromethyl)aniline hydrochloride
• Synonyms: 2,6-difluoro-4-(trifluoromethyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD16547581
• PubChem SID: 164323394
• PubChem CID: 47003037

CALCULATED PROPERTIES

• Acid pKa: 14.547061
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3075721
• LogD (pH = 7.4): 2.3075721
• Log P: 2.3075721
• Molar Refractivity: 37.1649 cm^3
• Polarizability: 12.5627165 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.546

Product Information

• Purity: 95%