(Z)-4-diethoxyphosphoryl-2-fluorobut-2-enenitrile

C8H13FNO3P — CID 15099088

IUPAC(Z)-4-diethoxyphosphoryl-2-fluorobut-2-enenitrile
SMILESCCOP(=O)(C/C=C(\F)C#N)OCC
InChIInChI=1S/C8H13FNO3P/c1-3-12-14(11,13-4-2)6-5-8(9)7-10/h5H,3-4,6H2,1-2H3/b8-5-
InChIKeyORBBHAGIJGJVFG-YVMONPNESA-N
MW221.17 g/mol
LogP2.63
Rot. Bonds6

About (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enenitrile

(Z)-4-diethoxyphosphoryl-2-fluorobut-2-enenitrile (PubChem CID 15099088) has the molecular formula C8H13FNO3P and a molecular weight of 221.17 g/mol. Its IUPAC name is (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-diethoxyphosphoryl-2-fluorobut-2-enenitrile
PubChem CID15099088
Molecular FormulaC8H13FNO3P
Molecular Weight221.17 g/mol
Exact Mass221.06
IUPAC Name(Z)-4-diethoxyphosphoryl-2-fluorobut-2-enenitrile
SMILESCCOP(=O)(C/C=C(\F)C#N)OCC
InChIInChI=1S/C8H13FNO3P/c1-3-12-14(11,13-4-2)6-5-8(9)7-10/h5H,3-4,6H2,1-2H3/b8-5-
InChIKeyORBBHAGIJGJVFG-YVMONPNESA-N
XLogP2.63
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-diethoxyphosphoryl-3-fluorobut-2-ene
CID 15499028
2-(diethoxyphosphorylmethyl)prop-2-enenitrile
CID 10655750
(Z)-4-diethoxyphosphoryl-2-fluoro-N-(3-methylbutan-2-yl)but-2-enamide
CID 15099089
3-diethoxyphosphorylprop-1-ene
CID 573014
(E)-1-diethoxyphosphoryl-3-methyloct-2-ene
CID 134894980
N-(2-diethoxyphosphorylethylidene)hydroxylamine
CID 71335397
4-diethoxyphosphorylbut-2-enylphosphonic acid
CID 141199964
4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile
CID 131667764
5-diethoxyphosphorylpentanenitrile
CID 54374059
4-diethoxyphosphorylbut-2-en-1-amine
CID 54382896
1-[ethoxy(methoxymethyl)phosphoryl]oxyethane
CID 11658394
sodium diethoxyphosphorylmethanol
CID 22274944

Frequently Asked Questions

What is the IUPAC name of (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enenitrile?
The IUPAC name of (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enenitrile (CID 15099088) is (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enenitrile.
What is the SMILES notation for (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enenitrile?
The canonical SMILES for (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enenitrile is CCOP(=O)(C/C=C(\F)C#N)OCC.
What is the InChIKey of (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enenitrile?
The InChIKey is ORBBHAGIJGJVFG-YVMONPNESA-N. The full InChI is InChI=1S/C8H13FNO3P/c1-3-12-14(11,13-4-2)6-5-8(9)7-10/h5H,3-4,6H2,1-2H3/b8-5-.
What are the key properties of (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enenitrile?
(Z)-4-diethoxyphosphoryl-2-fluorobut-2-enenitrile has a molecular weight of 221.17 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enenitrile is sourced from PubChem (CID 15099088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).