(E)-3,4-dichloro-2-diethoxyphosphoryl-4,4-difluorobut-2-enenitrile

C8H10Cl2F2NO3P — CID 23421980

IUPAC(E)-3,4-dichloro-2-diethoxyphosphoryl-4,4-difluorobut-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C(/Cl)C(F)(F)Cl
InChIInChI=1S/C8H10Cl2F2NO3P/c1-3-15-17(14,16-4-2)6(5-13)7(9)8(10,11)12/h3-4H2,1-2H3/b7-6+
InChIKeyODTOFURHCDNVON-VOTSOKGWSA-N
MW308.05 g/mol
LogP4.06
Rot. Bonds6

About (E)-3,4-dichloro-2-diethoxyphosphoryl-4,4-difluorobut-2-enenitrile

(E)-3,4-dichloro-2-diethoxyphosphoryl-4,4-difluorobut-2-enenitrile (PubChem CID 23421980) has the molecular formula C8H10Cl2F2NO3P and a molecular weight of 308.05 g/mol. Its IUPAC name is (E)-3,4-dichloro-2-diethoxyphosphoryl-4,4-difluorobut-2-enenitrile.

Molecular Properties

Compound Name(E)-3,4-dichloro-2-diethoxyphosphoryl-4,4-difluorobut-2-enenitrile
PubChem CID23421980
Molecular FormulaC8H10Cl2F2NO3P
Molecular Weight308.05 g/mol
Exact Mass306.97
IUPAC Name(E)-3,4-dichloro-2-diethoxyphosphoryl-4,4-difluorobut-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C(/Cl)C(F)(F)Cl
InChIInChI=1S/C8H10Cl2F2NO3P/c1-3-15-17(14,16-4-2)6(5-13)7(9)8(10,11)12/h3-4H2,1-2H3/b7-6+
InChIKeyODTOFURHCDNVON-VOTSOKGWSA-N
XLogP4.06
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.05
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-diethoxyphosphorylethene
CID 11481045
(E)-1,2-bis(diethoxyphosphoryl)-1,2-difluoroethene
CID 14115301
2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropane
CID 12757470
(Z)-1-chloro-1-diethoxyphosphorylprop-1-ene
CID 10798622
2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile
CID 134872139
(Z)-1,2-dichloro-1-diethoxyphosphorylethene
CID 12525125
bis(diethoxyphosphoryl)methanimine
CID 87803281
2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile
CID 100960610
1,1-dichloro-2-diethoxyphosphoryl-2-isocyanatoethene
CID 13071028
2,3-bis(diethoxyphosphoryl)buta-1,3-diene
CID 23364349
(Z)-1-chloro-2-diethoxyphosphoryl-1-ethoxyprop-1-ene
CID 23272868
2-[ethoxy(methyl)phosphoryl]-2-imidazolidin-2-ylideneacetonitrile
CID 14976317

Frequently Asked Questions

What is the IUPAC name of (E)-3,4-dichloro-2-diethoxyphosphoryl-4,4-difluorobut-2-enenitrile?
The IUPAC name of (E)-3,4-dichloro-2-diethoxyphosphoryl-4,4-difluorobut-2-enenitrile (CID 23421980) is (E)-3,4-dichloro-2-diethoxyphosphoryl-4,4-difluorobut-2-enenitrile.
What is the SMILES notation for (E)-3,4-dichloro-2-diethoxyphosphoryl-4,4-difluorobut-2-enenitrile?
The canonical SMILES for (E)-3,4-dichloro-2-diethoxyphosphoryl-4,4-difluorobut-2-enenitrile is CCOP(=O)(OCC)/C(C#N)=C(/Cl)C(F)(F)Cl.
What is the InChIKey of (E)-3,4-dichloro-2-diethoxyphosphoryl-4,4-difluorobut-2-enenitrile?
The InChIKey is ODTOFURHCDNVON-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H10Cl2F2NO3P/c1-3-15-17(14,16-4-2)6(5-13)7(9)8(10,11)12/h3-4H2,1-2H3/b7-6+.
What are the key properties of (E)-3,4-dichloro-2-diethoxyphosphoryl-4,4-difluorobut-2-enenitrile?
(E)-3,4-dichloro-2-diethoxyphosphoryl-4,4-difluorobut-2-enenitrile has a molecular weight of 308.05 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4-dichloro-2-diethoxyphosphoryl-4,4-difluorobut-2-enenitrile is sourced from PubChem (CID 23421980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).