1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide

C7H13Cl3NO5P — CID 2368737

IUPAC1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide
SMILESCCOP(=O)(OCC)C(=O)N[C@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H13Cl3NO5P/c1-3-15-17(14,16-4-2)6(13)11-5(12)7(8,9)10/h5,12H,3-4H2,1-2H3,(H,11,13)/t5-/m1/s1
InChIKeyZNOJYBJXMRHJSF-RXMQYKEDSA-N
MW328.52 g/mol
LogP2.65
Rot. Bonds6

About 1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide

1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide (PubChem CID 2368737) has the molecular formula C7H13Cl3NO5P and a molecular weight of 328.52 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide.

Molecular Properties

Compound Name1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide
PubChem CID2368737
Molecular FormulaC7H13Cl3NO5P
Molecular Weight328.52 g/mol
Exact Mass326.96
IUPAC Name1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide
SMILESCCOP(=O)(OCC)C(=O)N[C@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H13Cl3NO5P/c1-3-15-17(14,16-4-2)6(13)11-5(12)7(8,9)10/h5,12H,3-4H2,1-2H3,(H,11,13)/t5-/m1/s1
InChIKeyZNOJYBJXMRHJSF-RXMQYKEDSA-N
XLogP2.65
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide?
The IUPAC name of 1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide (CID 2368737) is 1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide.
What is the SMILES notation for 1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide?
The canonical SMILES for 1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide is CCOP(=O)(OCC)C(=O)N[C@H](O)C(Cl)(Cl)Cl.
What is the InChIKey of 1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide?
The InChIKey is ZNOJYBJXMRHJSF-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H13Cl3NO5P/c1-3-15-17(14,16-4-2)6(13)11-5(12)7(8,9)10/h5,12H,3-4H2,1-2H3,(H,11,13)/t5-/m1/s1.
What are the key properties of 1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide?
1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide has a molecular weight of 328.52 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide is sourced from PubChem (CID 2368737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).