2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene

C8H14BrF2O3P — CID 14268059

IUPAC2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene
SMILESC=C(Br)CC(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C8H14BrF2O3P/c1-4-13-15(12,14-5-2)8(10,11)6-7(3)9/h3-6H2,1-2H3
InChIKeyVPWCLAXRLFWHSW-UHFFFAOYSA-N
MW307.07 g/mol
LogP4.14
Rot. Bonds7

About 2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene

2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene (PubChem CID 14268059) has the molecular formula C8H14BrF2O3P and a molecular weight of 307.07 g/mol. Its IUPAC name is 2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene.

Molecular Properties

Compound Name2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene
PubChem CID14268059
Molecular FormulaC8H14BrF2O3P
Molecular Weight307.07 g/mol
Exact Mass305.98
IUPAC Name2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene
SMILESC=C(Br)CC(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C8H14BrF2O3P/c1-4-13-15(12,14-5-2)8(10,11)6-7(3)9/h3-6H2,1-2H3
InChIKeyVPWCLAXRLFWHSW-UHFFFAOYSA-N
XLogP4.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.07
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene?
The IUPAC name of 2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene (CID 14268059) is 2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene.
What is the SMILES notation for 2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene?
The canonical SMILES for 2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene is C=C(Br)CC(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of 2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene?
The InChIKey is VPWCLAXRLFWHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrF2O3P/c1-4-13-15(12,14-5-2)8(10,11)6-7(3)9/h3-6H2,1-2H3.
What are the key properties of 2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene?
2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene has a molecular weight of 307.07 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene is sourced from PubChem (CID 14268059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).