2-[(2E,5E)-7-bromo-4,4-difluorohepta-2,5-dienoxy]oxane

C12H17BrF2O2 — CID 121003325

IUPAC2-[(2E,5E)-7-bromo-4,4-difluorohepta-2,5-dienoxy]oxane
SMILESFC(F)(/C=C/CBr)/C=C/COC1CCCCO1
InChIInChI=1S/C12H17BrF2O2/c13-8-3-6-12(14,15)7-4-10-17-11-5-1-2-9-16-11/h3-4,6-7,11H,1-2,5,8-10H2/b6-3+,7-4+
InChIKeyLULUNQRYSSLTJX-XOKGJFMYSA-N
MW311.17 g/mol
LogP3.67
Rot. Bonds6

About 2-[(2E,5E)-7-bromo-4,4-difluorohepta-2,5-dienoxy]oxane

2-[(2E,5E)-7-bromo-4,4-difluorohepta-2,5-dienoxy]oxane (PubChem CID 121003325) has the molecular formula C12H17BrF2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is 2-[(2E,5E)-7-bromo-4,4-difluorohepta-2,5-dienoxy]oxane.

Molecular Properties

Compound Name2-[(2E,5E)-7-bromo-4,4-difluorohepta-2,5-dienoxy]oxane
PubChem CID121003325
Molecular FormulaC12H17BrF2O2
Molecular Weight311.17 g/mol
Exact Mass310.04
IUPAC Name2-[(2E,5E)-7-bromo-4,4-difluorohepta-2,5-dienoxy]oxane
SMILESFC(F)(/C=C/CBr)/C=C/COC1CCCCO1
InChIInChI=1S/C12H17BrF2O2/c13-8-3-6-12(14,15)7-4-10-17-11-5-1-2-9-16-11/h3-4,6-7,11H,1-2,5,8-10H2/b6-3+,7-4+
InChIKeyLULUNQRYSSLTJX-XOKGJFMYSA-N
XLogP3.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(2E,5E)-7-bromo-4,4-difluorohepta-2,5-dienoxy]oxane?
The IUPAC name of 2-[(2E,5E)-7-bromo-4,4-difluorohepta-2,5-dienoxy]oxane (CID 121003325) is 2-[(2E,5E)-7-bromo-4,4-difluorohepta-2,5-dienoxy]oxane.
What is the SMILES notation for 2-[(2E,5E)-7-bromo-4,4-difluorohepta-2,5-dienoxy]oxane?
The canonical SMILES for 2-[(2E,5E)-7-bromo-4,4-difluorohepta-2,5-dienoxy]oxane is FC(F)(/C=C/CBr)/C=C/COC1CCCCO1.
What is the InChIKey of 2-[(2E,5E)-7-bromo-4,4-difluorohepta-2,5-dienoxy]oxane?
The InChIKey is LULUNQRYSSLTJX-XOKGJFMYSA-N. The full InChI is InChI=1S/C12H17BrF2O2/c13-8-3-6-12(14,15)7-4-10-17-11-5-1-2-9-16-11/h3-4,6-7,11H,1-2,5,8-10H2/b6-3+,7-4+.
What are the key properties of 2-[(2E,5E)-7-bromo-4,4-difluorohepta-2,5-dienoxy]oxane?
2-[(2E,5E)-7-bromo-4,4-difluorohepta-2,5-dienoxy]oxane has a molecular weight of 311.17 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5E)-7-bromo-4,4-difluorohepta-2,5-dienoxy]oxane is sourced from PubChem (CID 121003325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).