3-chloro-N-(2,2-difluoroethyl)aniline

• ChemBase ID: 236509
• Molecular Formular: C8H8ClF2N
• Molecular Mass: 191.6056264
• Monoisotopic Mass: 191.03133338
• SMILES: N(c1cc(Cl)ccc1)CC(F)F
• Canonical SMILES: FC(CNc1cccc(c1)Cl)F
• InChI: InChI=1S/C8H8ClF2N/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4,8,12H,5H2
• InChIKey: QSLIBRQKKASYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2,2-difluoroethyl)aniline
• IUPAC Traditional name: 3-chloro-N-(2,2-difluoroethyl)aniline
• Synonyms: 3-chloro-N-(2,2-difluoroethyl)aniline

Database IDs

• MDL Number: MFCD01670064
• PubChem SID: 164292419
• PubChem CID: 9510

CALCULATED PROPERTIES

• Acid pKa: 17.590372
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5162065
• LogD (pH = 7.4): 2.5164018
• Log P: 2.5164044
• Molar Refractivity: 45.617 cm^3
• Polarizability: 16.560484 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.231

Product Information

• Purity: 95%