3-bromo-6,6-difluoro-5-methylhepta-2,4-diene

C8H11BrF2 — CID 90836442

IUPAC3-bromo-6,6-difluoro-5-methylhepta-2,4-diene
SMILESCC=C(Br)C=C(C)C(C)(F)F
InChIInChI=1S/C8H11BrF2/c1-4-7(9)5-6(2)8(3,10)11/h4-5H,1-3H3
InChIKeyPUQGSQDBGRJHOO-UHFFFAOYSA-N
MW225.08 g/mol
LogP3.89
Rot. Bonds2

About 3-bromo-6,6-difluoro-5-methylhepta-2,4-diene

3-bromo-6,6-difluoro-5-methylhepta-2,4-diene (PubChem CID 90836442) has the molecular formula C8H11BrF2 and a molecular weight of 225.08 g/mol. Its IUPAC name is 3-bromo-6,6-difluoro-5-methylhepta-2,4-diene.

Molecular Properties

Compound Name3-bromo-6,6-difluoro-5-methylhepta-2,4-diene
PubChem CID90836442
Molecular FormulaC8H11BrF2
Molecular Weight225.08 g/mol
Exact Mass224.00
IUPAC Name3-bromo-6,6-difluoro-5-methylhepta-2,4-diene
SMILESCC=C(Br)C=C(C)C(C)(F)F
InChIInChI=1S/C8H11BrF2/c1-4-7(9)5-6(2)8(3,10)11/h4-5H,1-3H3
InChIKeyPUQGSQDBGRJHOO-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,6-difluoro-5-methylhepta-2,4-diene?
The IUPAC name of 3-bromo-6,6-difluoro-5-methylhepta-2,4-diene (CID 90836442) is 3-bromo-6,6-difluoro-5-methylhepta-2,4-diene.
What is the SMILES notation for 3-bromo-6,6-difluoro-5-methylhepta-2,4-diene?
The canonical SMILES for 3-bromo-6,6-difluoro-5-methylhepta-2,4-diene is CC=C(Br)C=C(C)C(C)(F)F.
What is the InChIKey of 3-bromo-6,6-difluoro-5-methylhepta-2,4-diene?
The InChIKey is PUQGSQDBGRJHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF2/c1-4-7(9)5-6(2)8(3,10)11/h4-5H,1-3H3.
What are the key properties of 3-bromo-6,6-difluoro-5-methylhepta-2,4-diene?
3-bromo-6,6-difluoro-5-methylhepta-2,4-diene has a molecular weight of 225.08 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,6-difluoro-5-methylhepta-2,4-diene is sourced from PubChem (CID 90836442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).