(E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enenitrile

C12H19F3NO3P — CID 101225983

IUPAC(E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enenitrile
SMILESCCCC(/C(=C/C#N)C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C12H19F3NO3P/c1-4-7-11(10(8-9-16)12(13,14)15)20(17,18-5-2)19-6-3/h8,11H,4-7H2,1-3H3/b10-8-
InChIKeyIKXOOADJPSPJSP-NTMALXAHSA-N
MW313.26 g/mol
LogP4.43
Rot. Bonds8

About (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enenitrile

(E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enenitrile (PubChem CID 101225983) has the molecular formula C12H19F3NO3P and a molecular weight of 313.26 g/mol. Its IUPAC name is (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enenitrile.

Molecular Properties

Compound Name(E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enenitrile
PubChem CID101225983
Molecular FormulaC12H19F3NO3P
Molecular Weight313.26 g/mol
Exact Mass313.11
IUPAC Name(E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enenitrile
SMILESCCCC(/C(=C/C#N)C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C12H19F3NO3P/c1-4-7-11(10(8-9-16)12(13,14)15)20(17,18-5-2)19-6-3/h8,11H,4-7H2,1-3H3/b10-8-
InChIKeyIKXOOADJPSPJSP-NTMALXAHSA-N
XLogP4.43
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enenitrile?
The IUPAC name of (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enenitrile (CID 101225983) is (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enenitrile.
What is the SMILES notation for (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enenitrile?
The canonical SMILES for (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enenitrile is CCCC(/C(=C/C#N)C(F)(F)F)P(=O)(OCC)OCC.
What is the InChIKey of (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enenitrile?
The InChIKey is IKXOOADJPSPJSP-NTMALXAHSA-N. The full InChI is InChI=1S/C12H19F3NO3P/c1-4-7-11(10(8-9-16)12(13,14)15)20(17,18-5-2)19-6-3/h8,11H,4-7H2,1-3H3/b10-8-.
What are the key properties of (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enenitrile?
(E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enenitrile has a molecular weight of 313.26 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-diethoxyphosphoryl-3-(trifluoromethyl)hept-2-enenitrile is sourced from PubChem (CID 101225983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).