4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide

C13H16Cl4NO4P — CID 2830396

IUPAC4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide
SMILESCCOP(=O)(OCC)C(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl4NO4P/c1-3-21-23(20,22-4-2)12(13(15,16)17)18-11(19)9-5-7-10(14)8-6-9/h5-8,12H,3-4H2,1-2H3,(H,18,19)
InChIKeyNOFKAGPTBQZIGO-UHFFFAOYSA-N
MW423.06 g/mol
LogP5.03
Rot. Bonds7

About 4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide

4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide (PubChem CID 2830396) has the molecular formula C13H16Cl4NO4P and a molecular weight of 423.06 g/mol. Its IUPAC name is 4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide
PubChem CID2830396
Molecular FormulaC13H16Cl4NO4P
Molecular Weight423.06 g/mol
Exact Mass420.96
IUPAC Name4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide
SMILESCCOP(=O)(OCC)C(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl4NO4P/c1-3-21-23(20,22-4-2)12(13(15,16)17)18-11(19)9-5-7-10(14)8-6-9/h5-8,12H,3-4H2,1-2H3,(H,18,19)
InChIKeyNOFKAGPTBQZIGO-UHFFFAOYSA-N
XLogP5.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.06
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]benzamide
CID 34255344
N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
CID 2305152
4-methyl-N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]benzamide
CID 7032006
2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
CID 2325317
3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide
CID 3461916
4-chloro-N-propan-2-ylbenzamide
CID 24045
2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate
CID 72782941
N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide
CID 2784690
ethyl 2-[(4-chlorobenzoyl)amino]-2-hydroxyacetate
CID 121220788
4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 3103413
N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide
CID 40537671
ethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate
CID 18794831

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide?
The IUPAC name of 4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide (CID 2830396) is 4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide.
What is the SMILES notation for 4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide?
The canonical SMILES for 4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide is CCOP(=O)(OCC)C(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide?
The InChIKey is NOFKAGPTBQZIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl4NO4P/c1-3-21-23(20,22-4-2)12(13(15,16)17)18-11(19)9-5-7-10(14)8-6-9/h5-8,12H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide?
4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide has a molecular weight of 423.06 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide is sourced from PubChem (CID 2830396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).