2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline

C17H19Cl3NO3P — CID 132583108

IUPAC2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline
SMILESCCOP(=O)(OCC)C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C17H19Cl3NO3P/c1-3-23-25(22,24-4-2)17(12-8-6-5-7-9-12)21-16-11-14(19)13(18)10-15(16)20/h5-11,17,21H,3-4H2,1-2H3
InChIKeyYJRGEPSDNLYRGC-UHFFFAOYSA-N
MW422.68 g/mol
LogP7.02
Rot. Bonds8

About 2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline

2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline (PubChem CID 132583108) has the molecular formula C17H19Cl3NO3P and a molecular weight of 422.68 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline
PubChem CID132583108
Molecular FormulaC17H19Cl3NO3P
Molecular Weight422.68 g/mol
Exact Mass421.02
IUPAC Name2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline
SMILESCCOP(=O)(OCC)C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C17H19Cl3NO3P/c1-3-23-25(22,24-4-2)17(12-8-6-5-7-9-12)21-16-11-14(19)13(18)10-15(16)20/h5-11,17,21H,3-4H2,1-2H3
InChIKeyYJRGEPSDNLYRGC-UHFFFAOYSA-N
XLogP7.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline?
The IUPAC name of 2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline (CID 132583108) is 2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline.
What is the SMILES notation for 2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline?
The canonical SMILES for 2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline is CCOP(=O)(OCC)C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of 2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline?
The InChIKey is YJRGEPSDNLYRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl3NO3P/c1-3-23-25(22,24-4-2)17(12-8-6-5-7-9-12)21-16-11-14(19)13(18)10-15(16)20/h5-11,17,21H,3-4H2,1-2H3.
What are the key properties of 2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline?
2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline has a molecular weight of 422.68 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline is sourced from PubChem (CID 132583108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).