4-[3-(trifluoromethyl)phenyl]aniline

• ChemBase ID: 254730
• Molecular Formular: C13H10F3N
• Molecular Mass: 237.2204096
• Monoisotopic Mass: 237.07653399
• SMILES: C(c1cc(c2ccc(N)cc2)ccc1)(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3N/c14-13(15,16)11-3-1-2-10(8-11)9-4-6-12(17)7-5-9/h1-8H,17H2
• InChIKey: XREKLJQACWAWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)phenyl]aniline
• IUPAC Traditional name: 4-[3-(trifluoromethyl)phenyl]aniline
• Synonyms: 3'-(trifluoromethyl)-1,1'-biphenyl-4-amine

Database IDs

• CAS Number: 397-28-4
• MDL Number: MFCD03424686
• PubChem SID: 164310640
• PubChem CID: 2760739

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.661879
• LogD (pH = 7.4): 3.6692982
• Log P: 3.6693938
• Molar Refractivity: 61.8683 cm^3
• Polarizability: 23.322289 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 3.784

Product Information

• Purity: 95%