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

C15H19F3NO3P — CID 11371496

IUPAC(E)-4-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)but-3-en-2-imine
SMILESCCOP(=O)(/C=C/C(=N/c1ccc(C)cc1)C(F)(F)F)OCC
InChIInChI=1S/C15H19F3NO3P/c1-4-21-23(20,22-5-2)11-10-14(15(16,17)18)19-13-8-6-12(3)7-9-13/h6-11H,4-5H2,1-3H3/b11-10+,19-14-
InChIKeyKXDNIZIZYIMTIP-OFTDCZQLSA-N
MW349.29 g/mol
LogP5.41
Rot. Bonds7

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

(E)-4-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)but-3-en-2-imine (PubChem CID 11371496) has the molecular formula C15H19F3NO3P and a molecular weight of 349.29 g/mol. Its IUPAC name is (E)-4-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)but-3-en-2-imine.

Molecular Properties

Compound Name(E)-4-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)but-3-en-2-imine
PubChem CID11371496
Molecular FormulaC15H19F3NO3P
Molecular Weight349.29 g/mol
Exact Mass349.11
IUPAC Name(E)-4-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)but-3-en-2-imine
SMILESCCOP(=O)(/C=C/C(=N/c1ccc(C)cc1)C(F)(F)F)OCC
InChIInChI=1S/C15H19F3NO3P/c1-4-21-23(20,22-5-2)11-10-14(15(16,17)18)19-13-8-6-12(3)7-9-13/h6-11H,4-5H2,1-3H3/b11-10+,19-14-
InChIKeyKXDNIZIZYIMTIP-OFTDCZQLSA-N
XLogP5.41
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.29
LogP ≤ 55.41
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)-4-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)but-3-en-2-imine?
The IUPAC name of (E)-4-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)but-3-en-2-imine (CID 11371496) is (E)-4-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)but-3-en-2-imine.
What is the SMILES notation for (E)-4-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)but-3-en-2-imine?
The canonical SMILES for (E)-4-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)but-3-en-2-imine is CCOP(=O)(/C=C/C(=N/c1ccc(C)cc1)C(F)(F)F)OCC.
What is the InChIKey of (E)-4-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)but-3-en-2-imine?
The InChIKey is KXDNIZIZYIMTIP-OFTDCZQLSA-N. The full InChI is InChI=1S/C15H19F3NO3P/c1-4-21-23(20,22-5-2)11-10-14(15(16,17)18)19-13-8-6-12(3)7-9-13/h6-11H,4-5H2,1-3H3/b11-10+,19-14-.
What are the key properties of (E)-4-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)but-3-en-2-imine?
(E)-4-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)but-3-en-2-imine has a molecular weight of 349.29 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-diethoxyphosphoryl-1,1,1-trifluoro-N-(4-methylphenyl)but-3-en-2-imine is sourced from PubChem (CID 11371496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).