N-(2,2-difluoroethyl)aniline hydrochloride

• ChemBase ID: 286481
• Molecular Formular: C8H10ClF2N
• Molecular Mass: 193.6215064
• Monoisotopic Mass: 193.04698345
• SMILES: N(CC(F)F)c1ccccc1.Cl
• Canonical SMILES: FC(CNc1ccccc1)F.Cl
• InChI: InChI=1S/C8H9F2N.ClH/c9-8(10)6-11-7-4-2-1-3-5-7;/h1-5,8,11H,6H2;1H
• InChIKey: FPGZGLMPNJCFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)aniline hydrochloride
• IUPAC Traditional name: N-(2,2-difluoroethyl)aniline hydrochloride
• Synonyms: N-(2,2-difluoroethyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD22056484
• PubChem SID: 180672012
• PubChem CID: 73994874

CALCULATED PROPERTIES

• Acid pKa: 18.477987
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9117179
• LogD (pH = 7.4): 1.9123516
• Log P: 1.9123597
• Molar Refractivity: 40.8122 cm^3
• Polarizability: 14.6004505 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.216

Product Information

• Purity: 95%