N-(2,2-difluoroethyl)-2-(trifluoromethyl)aniline

• ChemBase ID: 236922
• Molecular Formular: C9H8F5N
• Molecular Mass: 225.158536
• Monoisotopic Mass: 225.05769036
• SMILES: C(c1c(NCC(F)F)cccc1)(F)(F)F
• Canonical SMILES: FC(CNc1ccccc1C(F)(F)F)F
• InChI: InChI=1S/C9H8F5N/c10-8(11)5-15-7-4-2-1-3-6(7)9(12,13)14/h1-4,8,15H,5H2
• InChIKey: ZCNVRRRMBCAJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12807398
• PubChem SID: 164292832
• PubChem CID: 60922152

CALCULATED PROPERTIES

• Acid pKa: 15.047738
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7902012
• LogD (pH = 7.4): 2.790208
• Log P: 2.790208
• Molar Refractivity: 46.7859 cm^3
• Polarizability: 16.102993 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.628

Product Information

• Purity: 95%