(E)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enenitrile

C13H15FNO3P — CID 5388623

IUPAC(E)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C/c1cccc(F)c1
InChIInChI=1S/C13H15FNO3P/c1-3-17-19(16,18-4-2)13(10-15)9-11-6-5-7-12(14)8-11/h5-9H,3-4H2,1-2H3/b13-9+
InChIKeyDLQPRHKNMWQZPE-UKTHLTGXSA-N
MW283.24 g/mol
LogP3.96
Rot. Bonds6

About (E)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enenitrile

(E)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 5388623) has the molecular formula C13H15FNO3P and a molecular weight of 283.24 g/mol. Its IUPAC name is (E)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enenitrile
PubChem CID5388623
Molecular FormulaC13H15FNO3P
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name(E)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C/c1cccc(F)c1
InChIInChI=1S/C13H15FNO3P/c1-3-17-19(16,18-4-2)13(10-15)9-11-6-5-7-12(14)8-11/h5-9H,3-4H2,1-2H3/b13-9+
InChIKeyDLQPRHKNMWQZPE-UKTHLTGXSA-N
XLogP3.96
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 53.96
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'}

Analyze (E)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enenitrile (CID 5388623) is (E)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enenitrile is CCOP(=O)(OCC)/C(C#N)=C/c1cccc(F)c1.
What is the InChIKey of (E)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is DLQPRHKNMWQZPE-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H15FNO3P/c1-3-17-19(16,18-4-2)13(10-15)9-11-6-5-7-12(14)8-11/h5-9H,3-4H2,1-2H3/b13-9+.
What are the key properties of (E)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enenitrile?
(E)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 283.24 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-diethoxyphosphoryl-3-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 5388623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).