(E)-N-(diethoxyphosphorylmethyl)-1-[4-(trifluoromethyl)phenyl]methanimine

C13H17F3NO3P — CID 139254802

IUPAC(E)-N-(diethoxyphosphorylmethyl)-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCCOP(=O)(C/N=C/c1ccc(C(F)(F)F)cc1)OCC
InChIInChI=1S/C13H17F3NO3P/c1-3-19-21(18,20-4-2)10-17-9-11-5-7-12(8-6-11)13(14,15)16/h5-9H,3-4,10H2,1-2H3/b17-9+
InChIKeySTGPOSITZANGQN-RQZCQDPDSA-N
MW323.25 g/mol
LogP4.35
Rot. Bonds7

About (E)-N-(diethoxyphosphorylmethyl)-1-[4-(trifluoromethyl)phenyl]methanimine

(E)-N-(diethoxyphosphorylmethyl)-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 139254802) has the molecular formula C13H17F3NO3P and a molecular weight of 323.25 g/mol. Its IUPAC name is (E)-N-(diethoxyphosphorylmethyl)-1-[4-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-(diethoxyphosphorylmethyl)-1-[4-(trifluoromethyl)phenyl]methanimine
PubChem CID139254802
Molecular FormulaC13H17F3NO3P
Molecular Weight323.25 g/mol
Exact Mass323.09
IUPAC Name(E)-N-(diethoxyphosphorylmethyl)-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCCOP(=O)(C/N=C/c1ccc(C(F)(F)F)cc1)OCC
InChIInChI=1S/C13H17F3NO3P/c1-3-19-21(18,20-4-2)10-17-9-11-5-7-12(8-6-11)13(14,15)16/h5-9H,3-4,10H2,1-2H3/b17-9+
InChIKeySTGPOSITZANGQN-RQZCQDPDSA-N
XLogP4.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 54.35
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)-N-(diethoxyphosphorylmethyl)-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of (E)-N-(diethoxyphosphorylmethyl)-1-[4-(trifluoromethyl)phenyl]methanimine (CID 139254802) is (E)-N-(diethoxyphosphorylmethyl)-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for (E)-N-(diethoxyphosphorylmethyl)-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for (E)-N-(diethoxyphosphorylmethyl)-1-[4-(trifluoromethyl)phenyl]methanimine is CCOP(=O)(C/N=C/c1ccc(C(F)(F)F)cc1)OCC.
What is the InChIKey of (E)-N-(diethoxyphosphorylmethyl)-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is STGPOSITZANGQN-RQZCQDPDSA-N. The full InChI is InChI=1S/C13H17F3NO3P/c1-3-19-21(18,20-4-2)10-17-9-11-5-7-12(8-6-11)13(14,15)16/h5-9H,3-4,10H2,1-2H3/b17-9+.
What are the key properties of (E)-N-(diethoxyphosphorylmethyl)-1-[4-(trifluoromethyl)phenyl]methanimine?
(E)-N-(diethoxyphosphorylmethyl)-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 323.25 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diethoxyphosphorylmethyl)-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 139254802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).