N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide

C8H15Cl3NO4P — CID 2305152

IUPACN-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
SMILESCCOP(=O)(OCC)[C@H](NC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H15Cl3NO4P/c1-4-15-17(14,16-5-2)7(8(9,10)11)12-6(3)13/h7H,4-5H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKeyBCAPMBHEXGUDJF-ZETCQYMHSA-N
MW326.54 g/mol
LogP3.08
Rot. Bonds6

About N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide

N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide (PubChem CID 2305152) has the molecular formula C8H15Cl3NO4P and a molecular weight of 326.54 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
PubChem CID2305152
Molecular FormulaC8H15Cl3NO4P
Molecular Weight326.54 g/mol
Exact Mass324.98
IUPAC NameN-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
SMILESCCOP(=O)(OCC)[C@H](NC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H15Cl3NO4P/c1-4-15-17(14,16-5-2)7(8(9,10)11)12-6(3)13/h7H,4-5H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKeyBCAPMBHEXGUDJF-ZETCQYMHSA-N
XLogP3.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.54
LogP ≤ 53.08
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

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
N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide
CID 2784690
4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide
CID 2830396
methyl 2-acetamido-2-diethoxyphosphorylacetate
CID 19013464
N-[(1S,2R)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]acetamide
CID 102320660
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide
CID 139088580
methyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate
CID 7024921
1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide
CID 2368737
4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide
CID 11476152
[(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid
CID 7459788
1-cyclohexyl-3-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)urea
CID 4061196

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide (CID 2305152) is N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide is CCOP(=O)(OCC)[C@H](NC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide?
The InChIKey is BCAPMBHEXGUDJF-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15Cl3NO4P/c1-4-15-17(14,16-5-2)7(8(9,10)11)12-6(3)13/h7H,4-5H2,1-3H3,(H,12,13)/t7-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide?
N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide has a molecular weight of 326.54 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide is sourced from PubChem (CID 2305152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).