1-butoxy-2,3,4-trifluorobenzene

• ChemBase ID: 180316
• Molecular Formular: C10H11F3O
• Molecular Mass: 204.1889496
• Monoisotopic Mass: 204.07619963
• SMILES: O(CCCC)c1c(c(c(cc1)F)F)F
• Canonical SMILES: CCCCOc1ccc(c(c1F)F)F
• InChI: InChI=1S/C10H11F3O/c1-2-3-6-14-8-5-4-7(11)9(12)10(8)13/h4-5H,2-3,6H2,1H3
• InChIKey: SUQVNOJYWQZVTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butoxy-2,3,4-trifluorobenzene
• IUPAC Traditional name: 1-butoxy-2,3,4-trifluorobenzene
• Synonyms: 2,3,4-trifluorophenyl butyl ether

Database IDs

• CAS Number: 1208078-33-4
• PubChem SID: 164236226
• PubChem CID: 53441447

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5675793
• LogD (pH = 7.4): 3.5675793
• Log P: 3.5675793
• Molar Refractivity: 47.044 cm^3
• Polarizability: 17.551542 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true