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'}

Analyze 2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile
CID 134872139
1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane
CID 11130909
methyl 2-[diethoxyphosphoryl(difluoro)methyl]prop-2-enoate
CID 10778546
1-diethoxyphosphoryl-1,1-difluorohexane
CID 10445215
ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
CID 101023867
4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride
CID 86678297
2-diethoxyphosphoryl-2-[ethoxy(methyl)phosphoryl]propane
CID 21197647
(4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one
CID 132510058
(4R)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one
CID 132510059
ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
CID 11209783
2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride
CID 86678306
2-(2-diethoxyphosphoryl-2,2-difluoroethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102527295

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).