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

• ChemBase ID: 97536
• Molecular Formular: C14H9F6NO
• Molecular Mass: 321.2177792
• Monoisotopic Mass: 321.05883323
• SMILES: O(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)Oc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H9F6NO/c15-13(16,17)8-5-9(14(18,19)20)7-12(6-8)22-11-3-1-10(21)2-4-11/h1-7H,21H2
• InChIKey: NVVAZFXYMGPKBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3,5-bis(trifluoromethyl)phenoxy]aniline
• IUPAC Traditional name: 4-[3,5-bis(trifluoromethyl)phenoxy]aniline
• Synonyms: 4-[3,5-Bis(trifluoromethyl)phenoxy]aniline; 4-Amino-3',5'-bis(trifluoromethyl)diphenyl ether 95+%

Database IDs

• CAS Number: 57688-35-4
• MDL Number: MFCD00662561
• PubChem SID: 162084143
• PubChem CID: 2741255

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.391819
• LogD (pH = 7.4): 4.400196
• Log P: 4.400304
• Molar Refractivity: 68.9466 cm^3
• Polarizability: 24.291563 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66°C

Safety Information

• Storage Warning: Irritant