1-(tert-butoxy)-2,3,4-trifluorobenzene

• ChemBase ID: 180106
• Molecular Formular: C10H11F3O
• Molecular Mass: 204.1889496
• Monoisotopic Mass: 204.07619963
• SMILES: O(C(C)(C)C)c1c(c(c(cc1)F)F)F
• Canonical SMILES: Fc1ccc(c(c1F)F)OC(C)(C)C
• InChI: InChI=1S/C10H11F3O/c1-10(2,3)14-7-5-4-6(11)8(12)9(7)13/h4-5H,1-3H3
• InChIKey: ODFCMFNQSWQFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(tert-butoxy)-2,3,4-trifluorobenzene
• IUPAC Traditional name: 1-(tert-butoxy)-2,3,4-trifluorobenzene
• Synonyms: 2,3,4-Trifluorophenyl-tert-butyl-ether

Database IDs

• PubChem SID: 164236016
• PubChem CID: 53484258

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.29764
• LogD (pH = 7.4): 3.29764
• Log P: 3.29764
• Molar Refractivity: 46.976 cm^3
• Polarizability: 17.551256 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true