1-chloro-3-[(3-chloro-4,4,4-trifluoro-2-phenylbut-1-en-1-yl)oxy]benzene

• ChemBase ID: 96447
• Molecular Formular: C16H11Cl2F3O
• Molecular Mass: 347.1591496
• Monoisotopic Mass: 346.01390499
• SMILES: O(c1cc(ccc1)Cl)/C=C(/c1ccccc1)\C(C(F)(F)F)Cl
• Canonical SMILES: Clc1cccc(c1)O/C=C(\C(C(F)(F)F)Cl)/c1ccccc1
• InChI: InChI=1S/C16H11Cl2F3O/c17-12-7-4-8-13(9-12)22-10-14(15(18)16(19,20)21)11-5-2-1-3-6-11/h1-10,15H
• InChIKey: FVYWMGJCGMIVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-[(3-chloro-4,4,4-trifluoro-2-phenylbut-1-en-1-yl)oxy]benzene
• IUPAC Traditional name: 1-chloro-3-[(3-chloro-4,4,4-trifluoro-2-phenylbut-1-en-1-yl)oxy]benzene
• Synonyms: 1-chloro-3-[(3-chloro-4,4,4-trifluoro-2-phenylbut-1-enyl)oxy]benzene

Database IDs

• MDL Number: MFCD02090167
• PubChem SID: 162083096
• PubChem CID: 2781517

CALCULATED PROPERTIES

• Acid pKa: 16.78908
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.915511
• LogD (pH = 7.4): 5.915511
• Log P: 5.915511
• Molar Refractivity: 81.0147 cm^3
• Polarizability: 30.76507 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false