N-(2-diethoxyphosphorylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]methanimine oxide

C15H21F3NO4P — CID 127048815

IUPACN-(2-diethoxyphosphorylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]methanimine oxide
SMILESCCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C15H21F3NO4P/c1-5-22-24(21,23-6-2)14(3,4)19(20)11-12-9-7-8-10-13(12)15(16,17)18/h7-11H,5-6H2,1-4H3/b19-11-
InChIKeyHWPMBOOJANDRKF-ODLFYWEKSA-N
MW367.30 g/mol
LogP4.64
Rot. Bonds7

About N-(2-diethoxyphosphorylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]methanimine oxide

N-(2-diethoxyphosphorylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]methanimine oxide (PubChem CID 127048815) has the molecular formula C15H21F3NO4P and a molecular weight of 367.30 g/mol. Its IUPAC name is N-(2-diethoxyphosphorylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]methanimine oxide.

Molecular Properties

Compound NameN-(2-diethoxyphosphorylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]methanimine oxide
PubChem CID127048815
Molecular FormulaC15H21F3NO4P
Molecular Weight367.30 g/mol
Exact Mass367.12
IUPAC NameN-(2-diethoxyphosphorylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]methanimine oxide
SMILESCCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C15H21F3NO4P/c1-5-22-24(21,23-6-2)14(3,4)19(20)11-12-9-7-8-10-13(12)15(16,17)18/h7-11H,5-6H2,1-4H3/b19-11-
InChIKeyHWPMBOOJANDRKF-ODLFYWEKSA-N
XLogP4.64
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-diethoxyphosphorylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]methanimine oxide?
The IUPAC name of N-(2-diethoxyphosphorylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]methanimine oxide (CID 127048815) is N-(2-diethoxyphosphorylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]methanimine oxide.
What is the SMILES notation for N-(2-diethoxyphosphorylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]methanimine oxide?
The canonical SMILES for N-(2-diethoxyphosphorylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]methanimine oxide is CCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1ccccc1C(F)(F)F.
What is the InChIKey of N-(2-diethoxyphosphorylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]methanimine oxide?
The InChIKey is HWPMBOOJANDRKF-ODLFYWEKSA-N. The full InChI is InChI=1S/C15H21F3NO4P/c1-5-22-24(21,23-6-2)14(3,4)19(20)11-12-9-7-8-10-13(12)15(16,17)18/h7-11H,5-6H2,1-4H3/b19-11-.
What are the key properties of N-(2-diethoxyphosphorylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]methanimine oxide?
N-(2-diethoxyphosphorylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]methanimine oxide has a molecular weight of 367.30 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-diethoxyphosphorylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]methanimine oxide is sourced from PubChem (CID 127048815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).