2,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline

• ChemBase ID: 263832
• Molecular Formular: C10H12F3N
• Molecular Mass: 203.2041896
• Monoisotopic Mass: 203.09218405
• SMILES: C(CNc1c(c(ccc1)C)C)(F)(F)F
• Canonical SMILES: FC(CNc1cccc(c1C)C)(F)F
• InChI: InChI=1S/C10H12F3N/c1-7-4-3-5-9(8(7)2)14-6-10(11,12)13/h3-5,14H,6H2,1-2H3
• InChIKey: WCQIIAOZKJTSSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline
• IUPAC Traditional name: 2,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline
• Synonyms: 2,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline

Database IDs

• MDL Number: MFCD11154239
• PubChem SID: 164319742
• PubChem CID: 28585661

CALCULATED PROPERTIES

• Acid pKa: 15.844386
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4279308
• LogD (pH = 7.4): 3.4279625
• Log P: 3.427963
• Molar Refractivity: 51.7843 cm^3
• Polarizability: 17.933458 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.382

Product Information

• Purity: 95%