4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline

• ChemBase ID: 276884
• Molecular Formular: C9H7F6NO
• Molecular Mass: 259.1483992
• Monoisotopic Mass: 259.04318317
• SMILES: c1(C(F)(F)F)c(OCC(F)(F)F)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C9H7F6NO/c10-8(11,12)4-17-7-2-1-5(16)3-6(7)9(13,14)15/h1-3H,4,16H2
• InChIKey: WPHQRFJBWOVJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline
• Synonyms: 4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD12876491
• PubChem SID: 164332794
• PubChem CID: 54594403

CALCULATED PROPERTIES

• Acid pKa: 19.858377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8112795
• LogD (pH = 7.4): 2.8194876
• Log P: 2.8195934
• Molar Refractivity: 48.6454 cm^3
• Polarizability: 16.91134 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 3.133

Product Information

• Purity: 95%