4-(trifluoromethoxy)-3-(trifluoromethyl)aniline

• ChemBase ID: 94592
• Molecular Formular: C8H5F6NO
• Molecular Mass: 245.1218192
• Monoisotopic Mass: 245.02753311
• SMILES: FC(c1c(ccc(c1)N)OC(F)(F)F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)OC(F)(F)F
• InChI: InChI=1S/C8H5F6NO/c9-7(10,11)5-3-4(15)1-2-6(5)16-8(12,13)14/h1-3H,15H2
• InChIKey: ZXYQQLFHWWMQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(trifluoromethoxy)-3-(trifluoromethyl)aniline
• Synonyms: 4-(Trifluoromethoxy)-3-(trifluoromethyl)aniline; 4-Amino-alpha,alpha,alpha-trifluoro-2-(trifluoromethyl)anisole; 5-Amino-2-(trifluoromethoxy)benzotrifluoride 98%

Database IDs

• CAS Number: 104678-68-4
• MDL Number: MFCD04972664
• PubChem SID: 162081246
• PubChem CID: 13648524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4501598
• LogD (pH = 7.4): 3.4532404
• Log P: 3.45328
• Molar Refractivity: 39.8024 cm^3
• Polarizability: 15.188755 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Keep Cold