4-bromo-5,5,6-trifluoroocta-1,6-diene

C8H10BrF3 — CID 90803542

IUPAC4-bromo-5,5,6-trifluoroocta-1,6-diene
SMILESC=CCC(Br)C(F)(F)C(F)=CC
InChIInChI=1S/C8H10BrF3/c1-3-5-6(9)8(11,12)7(10)4-2/h3-4,6H,1,5H2,2H3
InChIKeyUOOVFKWCYJJXPH-UHFFFAOYSA-N
MW243.07 g/mol
LogP3.83
Rot. Bonds4

About 4-bromo-5,5,6-trifluoroocta-1,6-diene

4-bromo-5,5,6-trifluoroocta-1,6-diene (PubChem CID 90803542) has the molecular formula C8H10BrF3 and a molecular weight of 243.07 g/mol. Its IUPAC name is 4-bromo-5,5,6-trifluoroocta-1,6-diene.

Molecular Properties

Compound Name4-bromo-5,5,6-trifluoroocta-1,6-diene
PubChem CID90803542
Molecular FormulaC8H10BrF3
Molecular Weight243.07 g/mol
Exact Mass241.99
IUPAC Name4-bromo-5,5,6-trifluoroocta-1,6-diene
SMILESC=CCC(Br)C(F)(F)C(F)=CC
InChIInChI=1S/C8H10BrF3/c1-3-5-6(9)8(11,12)7(10)4-2/h3-4,6H,1,5H2,2H3
InChIKeyUOOVFKWCYJJXPH-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.07
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5,5,6-trifluoroocta-1,6-diene?
The IUPAC name of 4-bromo-5,5,6-trifluoroocta-1,6-diene (CID 90803542) is 4-bromo-5,5,6-trifluoroocta-1,6-diene.
What is the SMILES notation for 4-bromo-5,5,6-trifluoroocta-1,6-diene?
The canonical SMILES for 4-bromo-5,5,6-trifluoroocta-1,6-diene is C=CCC(Br)C(F)(F)C(F)=CC.
What is the InChIKey of 4-bromo-5,5,6-trifluoroocta-1,6-diene?
The InChIKey is UOOVFKWCYJJXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF3/c1-3-5-6(9)8(11,12)7(10)4-2/h3-4,6H,1,5H2,2H3.
What are the key properties of 4-bromo-5,5,6-trifluoroocta-1,6-diene?
4-bromo-5,5,6-trifluoroocta-1,6-diene has a molecular weight of 243.07 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,5,6-trifluoroocta-1,6-diene is sourced from PubChem (CID 90803542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).