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

• ChemBase ID: 278846
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: C(Cc1cc(N)ccc1)(F)(F)F
• Canonical SMILES: Nc1cccc(c1)CC(F)(F)F
• InChI: InChI=1S/C8H8F3N/c9-8(10,11)5-6-2-1-3-7(12)4-6/h1-4H,5,12H2
• InChIKey: FHLUOUXEXWHPHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20501911
• PubChem SID: 164334756
• PubChem CID: 54595012

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2838812
• LogD (pH = 7.4): 2.2923622
• Log P: 2.2924714
• Molar Refractivity: 41.1839 cm^3
• Polarizability: 14.391745 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%