(E)-5-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)pent-3-en-2-imine

C16H21F3NO3P — CID 10713731

IUPAC(E)-5-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)pent-3-en-2-imine
SMILESCCOP(=O)(C/C=C/C(=N/c1ccc(C)cc1)C(F)(F)F)OCC
InChIInChI=1S/C16H21F3NO3P/c1-4-22-24(21,23-5-2)12-6-7-15(16(17,18)19)20-14-10-8-13(3)9-11-14/h6-11H,4-5,12H2,1-3H3/b7-6+,20-15-
InChIKeyOYPXCGQELOWZSY-YREZLNSGSA-N
MW363.32 g/mol
LogP5.45
Rot. Bonds8

About (E)-5-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)pent-3-en-2-imine

(E)-5-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)pent-3-en-2-imine (PubChem CID 10713731) has the molecular formula C16H21F3NO3P and a molecular weight of 363.32 g/mol. Its IUPAC name is (E)-5-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)pent-3-en-2-imine.

Molecular Properties

Compound Name(E)-5-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)pent-3-en-2-imine
PubChem CID10713731
Molecular FormulaC16H21F3NO3P
Molecular Weight363.32 g/mol
Exact Mass363.12
IUPAC Name(E)-5-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)pent-3-en-2-imine
SMILESCCOP(=O)(C/C=C/C(=N/c1ccc(C)cc1)C(F)(F)F)OCC
InChIInChI=1S/C16H21F3NO3P/c1-4-22-24(21,23-5-2)12-6-7-15(16(17,18)19)20-14-10-8-13(3)9-11-14/h6-11H,4-5,12H2,1-3H3/b7-6+,20-15-
InChIKeyOYPXCGQELOWZSY-YREZLNSGSA-N
XLogP5.45
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.32
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)pent-3-en-2-imine?
The IUPAC name of (E)-5-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)pent-3-en-2-imine (CID 10713731) is (E)-5-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)pent-3-en-2-imine.
What is the SMILES notation for (E)-5-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)pent-3-en-2-imine?
The canonical SMILES for (E)-5-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)pent-3-en-2-imine is CCOP(=O)(C/C=C/C(=N/c1ccc(C)cc1)C(F)(F)F)OCC.
What is the InChIKey of (E)-5-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)pent-3-en-2-imine?
The InChIKey is OYPXCGQELOWZSY-YREZLNSGSA-N. The full InChI is InChI=1S/C16H21F3NO3P/c1-4-22-24(21,23-5-2)12-6-7-15(16(17,18)19)20-14-10-8-13(3)9-11-14/h6-11H,4-5,12H2,1-3H3/b7-6+,20-15-.
What are the key properties of (E)-5-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)pent-3-en-2-imine?
(E)-5-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)pent-3-en-2-imine has a molecular weight of 363.32 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)pent-3-en-2-imine is sourced from PubChem (CID 10713731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).