2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 96487
• Molecular Formular: C9H7F6NO
• Molecular Mass: 259.1483992
• Monoisotopic Mass: 259.04318317
• SMILES: O(c1c(cc(cc1)C(F)(F)F)N)CC(F)(F)F
• Canonical SMILES: Nc1cc(ccc1OCC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H7F6NO/c10-8(11,12)4-17-7-2-1-5(3-6(7)16)9(13,14)15/h1-3H,4,16H2
• InChIKey: YNQOGGRDSJWRMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD00238999
• PubChem SID: 162083136
• PubChem CID: 737216

CALCULATED PROPERTIES

• Acid pKa: 19.857279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8182173
• LogD (pH = 7.4): 2.819576
• Log P: 2.8195934
• Molar Refractivity: 48.6454 cm^3
• Polarizability: 16.912384 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true