4-[3,5-bis(trifluoromethyl)phenyl]aniline

• ChemBase ID: 93976
• Molecular Formular: C14H9F6N
• Molecular Mass: 305.2183792
• Monoisotopic Mass: 305.06391861
• SMILES: Nc1ccc(cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H9F6N/c15-13(16,17)10-5-9(6-11(7-10)14(18,19)20)8-1-3-12(21)4-2-8/h1-7H,21H2
• InChIKey: MGGUROGTKGUOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3,5-bis(trifluoromethyl)phenyl]aniline
• IUPAC Traditional name: 4-[3,5-bis(trifluoromethyl)phenyl]aniline
• Synonyms: 4-[3,5-(Bis(trifluoromethyl)phenyl]aniline; 3',5'-Bis(trifluoroMethyl)-[1,1'-biphenyl]-4-aMine

Database IDs

• CAS Number: 444143-45-7
• MDL Number: MFCD05154989
• PubChem SID: 162080631
• PubChem CID: 2782755

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5433087
• LogD (pH = 7.4): 4.5471926
• Log P: 4.547242
• Molar Refractivity: 67.842 cm^3
• Polarizability: 24.628965 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%