2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile

C6H10BrFNO3P — CID 134872139

IUPAC2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile
SMILESCCOP(=O)(OCC)C(F)(Br)C#N
InChIInChI=1S/C6H10BrFNO3P/c1-3-11-13(10,12-4-2)6(7,8)5-9/h3-4H2,1-2H3
InChIKeyNWEODWRBDYPLLM-UHFFFAOYSA-N
MW274.03 g/mol
LogP2.79
Rot. Bonds5

About 2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile

2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile (PubChem CID 134872139) has the molecular formula C6H10BrFNO3P and a molecular weight of 274.03 g/mol. Its IUPAC name is 2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile.

Molecular Properties

Compound Name2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile
PubChem CID134872139
Molecular FormulaC6H10BrFNO3P
Molecular Weight274.03 g/mol
Exact Mass272.96
IUPAC Name2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile
SMILESCCOP(=O)(OCC)C(F)(Br)C#N
InChIInChI=1S/C6H10BrFNO3P/c1-3-11-13(10,12-4-2)6(7,8)5-9/h3-4H2,1-2H3
InChIKeyNWEODWRBDYPLLM-UHFFFAOYSA-N
XLogP2.79
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.03
LogP ≤ 52.79
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile?
The IUPAC name of 2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile (CID 134872139) is 2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile.
What is the SMILES notation for 2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile?
The canonical SMILES for 2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile is CCOP(=O)(OCC)C(F)(Br)C#N.
What is the InChIKey of 2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile?
The InChIKey is NWEODWRBDYPLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrFNO3P/c1-3-11-13(10,12-4-2)6(7,8)5-9/h3-4H2,1-2H3.
What are the key properties of 2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile?
2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile has a molecular weight of 274.03 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile is sourced from PubChem (CID 134872139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).