1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea

C13H18F3N2O5P — CID 3584248

IUPAC1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESCCOP(=O)(NC(=O)NCc1ccccc1OC(F)(F)F)OCC
InChIInChI=1S/C13H18F3N2O5P/c1-3-21-24(20,22-4-2)18-12(19)17-9-10-7-5-6-8-11(10)23-13(14,15)16/h5-8H,3-4,9H2,1-2H3,(H2,17,18,19,20)
InChIKeyQPCGRPNRLKAMAY-UHFFFAOYSA-N
MW370.26 g/mol
LogP3.57
Rot. Bonds8

About 1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea

1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 3584248) has the molecular formula C13H18F3N2O5P and a molecular weight of 370.26 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID3584248
Molecular FormulaC13H18F3N2O5P
Molecular Weight370.26 g/mol
Exact Mass370.09
IUPAC Name1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESCCOP(=O)(NC(=O)NCc1ccccc1OC(F)(F)F)OCC
InChIInChI=1S/C13H18F3N2O5P/c1-3-21-24(20,22-4-2)18-12(19)17-9-10-7-5-6-8-11(10)23-13(14,15)16/h5-8H,3-4,9H2,1-2H3,(H2,17,18,19,20)
InChIKeyQPCGRPNRLKAMAY-UHFFFAOYSA-N
XLogP3.57
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (CID 3584248) is 1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is CCOP(=O)(NC(=O)NCc1ccccc1OC(F)(F)F)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is QPCGRPNRLKAMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N2O5P/c1-3-21-24(20,22-4-2)18-12(19)17-9-10-7-5-6-8-11(10)23-13(14,15)16/h5-8H,3-4,9H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 370.26 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 3584248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).