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

• ChemBase ID: 267860
• Molecular Formular: C7H5ClF5N
• Molecular Mass: 233.566316
• Monoisotopic Mass: 233.00306795
• SMILES: c1(C(F)(F)F)c(c(cc(c1)F)F)N.Cl
• Canonical SMILES: Fc1cc(F)c(c(c1)C(F)(F)F)N.Cl
• InChI: InChI=1S/C7H4F5N.ClH/c8-3-1-4(7(10,11)12)6(13)5(9)2-3;/h1-2H,13H2;1H
• InChIKey: GLYNKKREBIRWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547664
• PubChem SID: 164323770
• PubChem CID: 47003137

CALCULATED PROPERTIES

• Acid pKa: 15.885175
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3075702
• LogD (pH = 7.4): 2.3075721
• Log P: 2.3075721
• Molar Refractivity: 37.1649 cm^3
• Polarizability: 12.562465 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.626

Product Information

• Purity: 95%