N-(2,2-difluoroethyl)-2-fluoroaniline

• ChemBase ID: 236754
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: N(c1c(F)cccc1)CC(F)F
• Canonical SMILES: FC(CNc1ccccc1F)F
• InChI: InChI=1S/C8H8F3N/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4,8,12H,5H2
• InChIKey: OIICTGRTVBJUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12768525
• PubChem SID: 164292664
• PubChem CID: 60922531

CALCULATED PROPERTIES

• Acid pKa: 14.067983
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.055042
• LogD (pH = 7.4): 2.0550613
• Log P: 2.0550616
• Molar Refractivity: 41.0286 cm^3
• Polarizability: 14.428082 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.661

Product Information

• Purity: 95%