4-[4-(trifluoromethyl)phenyl]aniline

• ChemBase ID: 287417
• Molecular Formular: C13H10F3N
• Molecular Mass: 237.2204096
• Monoisotopic Mass: 237.07653399
• SMILES: Nc1ccc(c2ccc(C(F)(F)F)cc2)cc1
• Canonical SMILES: Nc1ccc(cc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H10F3N/c14-13(15,16)11-5-1-9(2-6-11)10-3-7-12(17)8-4-10/h1-8H,17H2
• InChIKey: PDKIAMYXBRKPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57688-34-3
• PubChem SID: 180672948
• PubChem CID: 2782709

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.661426
• LogD (pH = 7.4): 3.6692924
• Log P: 3.6693938
• Molar Refractivity: 61.8683 cm^3
• Polarizability: 23.321407 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Product Information

• Purity: 95+%