2-(2,2,2-trifluoroethyl)aniline

• ChemBase ID: 278845
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: C(Cc1c(N)cccc1)(F)(F)F
• Canonical SMILES: Nc1ccccc1CC(F)(F)F
• InChI: InChI=1S/C8H8F3N/c9-8(10,11)5-6-3-1-2-4-7(6)12/h1-4H,5,12H2
• InChIKey: OESMBUMMTXSJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441525
• PubChem SID: 164334755
• PubChem CID: 21327126

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.29088
• LogD (pH = 7.4): 2.2924514
• Log P: 2.2924714
• Molar Refractivity: 41.1839 cm^3
• Polarizability: 14.391959 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 1.607

Product Information

• Purity: 95%