2-[diethoxyphosphoryl(difluoro)methyl]-N-ethylaniline

C13H20F2NO3P — CID 24823653

IUPAC2-[diethoxyphosphoryl(difluoro)methyl]-N-ethylaniline
SMILESCCNc1ccccc1C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C13H20F2NO3P/c1-4-16-12-10-8-7-9-11(12)13(14,15)20(17,18-5-2)19-6-3/h7-10,16H,4-6H2,1-3H3
InChIKeyQJUHBCHEEWARPS-UHFFFAOYSA-N
MW307.28 g/mol
LogP4.43
Rot. Bonds8

About 2-[diethoxyphosphoryl(difluoro)methyl]-N-ethylaniline

2-[diethoxyphosphoryl(difluoro)methyl]-N-ethylaniline (PubChem CID 24823653) has the molecular formula C13H20F2NO3P and a molecular weight of 307.28 g/mol. Its IUPAC name is 2-[diethoxyphosphoryl(difluoro)methyl]-N-ethylaniline.

Molecular Properties

Compound Name2-[diethoxyphosphoryl(difluoro)methyl]-N-ethylaniline
PubChem CID24823653
Molecular FormulaC13H20F2NO3P
Molecular Weight307.28 g/mol
Exact Mass307.11
IUPAC Name2-[diethoxyphosphoryl(difluoro)methyl]-N-ethylaniline
SMILESCCNc1ccccc1C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C13H20F2NO3P/c1-4-16-12-10-8-7-9-11(12)13(14,15)20(17,18-5-2)19-6-3/h7-10,16H,4-6H2,1-3H3
InChIKeyQJUHBCHEEWARPS-UHFFFAOYSA-N
XLogP4.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[diethoxyphosphoryl(difluoro)methyl]-N-ethylaniline?
The IUPAC name of 2-[diethoxyphosphoryl(difluoro)methyl]-N-ethylaniline (CID 24823653) is 2-[diethoxyphosphoryl(difluoro)methyl]-N-ethylaniline.
What is the SMILES notation for 2-[diethoxyphosphoryl(difluoro)methyl]-N-ethylaniline?
The canonical SMILES for 2-[diethoxyphosphoryl(difluoro)methyl]-N-ethylaniline is CCNc1ccccc1C(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of 2-[diethoxyphosphoryl(difluoro)methyl]-N-ethylaniline?
The InChIKey is QJUHBCHEEWARPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2NO3P/c1-4-16-12-10-8-7-9-11(12)13(14,15)20(17,18-5-2)19-6-3/h7-10,16H,4-6H2,1-3H3.
What are the key properties of 2-[diethoxyphosphoryl(difluoro)methyl]-N-ethylaniline?
2-[diethoxyphosphoryl(difluoro)methyl]-N-ethylaniline has a molecular weight of 307.28 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethoxyphosphoryl(difluoro)methyl]-N-ethylaniline is sourced from PubChem (CID 24823653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).