(3E)-4-diethoxyphosphoryl-1,1-difluoro-2-methylbuta-1,3-diene

C9H15F2O3P — CID 10331842

IUPAC(3E)-4-diethoxyphosphoryl-1,1-difluoro-2-methylbuta-1,3-diene
SMILESCCOP(=O)(/C=C/C(C)=C(F)F)OCC
InChIInChI=1S/C9H15F2O3P/c1-4-13-15(12,14-5-2)7-6-8(3)9(10)11/h6-7H,4-5H2,1-3H3/b7-6+
InChIKeyLHVAYEWABWCFCW-VOTSOKGWSA-N
MW240.19 g/mol
LogP3.94
Rot. Bonds6

About (3E)-4-diethoxyphosphoryl-1,1-difluoro-2-methylbuta-1,3-diene

(3E)-4-diethoxyphosphoryl-1,1-difluoro-2-methylbuta-1,3-diene (PubChem CID 10331842) has the molecular formula C9H15F2O3P and a molecular weight of 240.19 g/mol. Its IUPAC name is (3E)-4-diethoxyphosphoryl-1,1-difluoro-2-methylbuta-1,3-diene.

Molecular Properties

Compound Name(3E)-4-diethoxyphosphoryl-1,1-difluoro-2-methylbuta-1,3-diene
PubChem CID10331842
Molecular FormulaC9H15F2O3P
Molecular Weight240.19 g/mol
Exact Mass240.07
IUPAC Name(3E)-4-diethoxyphosphoryl-1,1-difluoro-2-methylbuta-1,3-diene
SMILESCCOP(=O)(/C=C/C(C)=C(F)F)OCC
InChIInChI=1S/C9H15F2O3P/c1-4-13-15(12,14-5-2)7-6-8(3)9(10)11/h6-7H,4-5H2,1-3H3/b7-6+
InChIKeyLHVAYEWABWCFCW-VOTSOKGWSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl(1,1-difluoro-3-butenyl)phosphonate
CID 10353710
(E)-1-diethoxyphosphoryl-3-fluoro-3-methylbut-1-ene
CID 134933674
1-[Ethyl(2,2,2-trifluoroethoxy)phosphoryl]but-1-ene
CID 90761142
Butoxy-oxo-(4,4,4-trifluorobut-1-enyl)phosphanium
CID 154509981
Ethoxy-oxo-(4,4,4-trifluorobut-1-enyl)phosphanium
CID 154510724
But-1-enyl-oxo-(2,2,2-trifluoroethoxy)phosphanium
CID 154510729
Hex-1-enyl-oxo-(2,2,2-trifluoroethoxy)phosphanium
CID 154510730
(Z)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-methylbut-1-ene
CID 11066985
(3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-diene
CID 11254278
1-Diethoxyphosphoryl-1,1-difluoro-5-methylhexa-2,3-diene
CID 11437096
(E)-1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-ene
CID 11759357
(1,1-Difluoro-5-methylhexa-2,3-dienyl)-ethoxyphosphinic acid
CID 11975163

Frequently Asked Questions

What is the IUPAC name of (3E)-4-diethoxyphosphoryl-1,1-difluoro-2-methylbuta-1,3-diene?
The IUPAC name of (3E)-4-diethoxyphosphoryl-1,1-difluoro-2-methylbuta-1,3-diene (CID 10331842) is (3E)-4-diethoxyphosphoryl-1,1-difluoro-2-methylbuta-1,3-diene.
What is the SMILES notation for (3E)-4-diethoxyphosphoryl-1,1-difluoro-2-methylbuta-1,3-diene?
The canonical SMILES for (3E)-4-diethoxyphosphoryl-1,1-difluoro-2-methylbuta-1,3-diene is CCOP(=O)(/C=C/C(C)=C(F)F)OCC.
What is the InChIKey of (3E)-4-diethoxyphosphoryl-1,1-difluoro-2-methylbuta-1,3-diene?
The InChIKey is LHVAYEWABWCFCW-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H15F2O3P/c1-4-13-15(12,14-5-2)7-6-8(3)9(10)11/h6-7H,4-5H2,1-3H3/b7-6+.
What are the key properties of (3E)-4-diethoxyphosphoryl-1,1-difluoro-2-methylbuta-1,3-diene?
(3E)-4-diethoxyphosphoryl-1,1-difluoro-2-methylbuta-1,3-diene has a molecular weight of 240.19 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-diethoxyphosphoryl-1,1-difluoro-2-methylbuta-1,3-diene is sourced from PubChem (CID 10331842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).