1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane

C6H10BrF4O3P — CID 11130909

IUPAC1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane
SMILESCCOP(=O)(OCC)C(F)(F)C(F)(F)Br
InChIInChI=1S/C6H10BrF4O3P/c1-3-13-15(12,14-4-2)6(10,11)5(7,8)9/h3-4H2,1-2H3
InChIKeyNKYSPTPSWSRBNR-UHFFFAOYSA-N
MW317.01 g/mol
LogP3.83
Rot. Bonds6

About 1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane

1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane (PubChem CID 11130909) has the molecular formula C6H10BrF4O3P and a molecular weight of 317.01 g/mol. Its IUPAC name is 1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane.

Molecular Properties

Compound Name1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane
PubChem CID11130909
Molecular FormulaC6H10BrF4O3P
Molecular Weight317.01 g/mol
Exact Mass315.95
IUPAC Name1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane
SMILESCCOP(=O)(OCC)C(F)(F)C(F)(F)Br
InChIInChI=1S/C6H10BrF4O3P/c1-3-13-15(12,14-4-2)6(10,11)5(7,8)9/h3-4H2,1-2H3
InChIKeyNKYSPTPSWSRBNR-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.01
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane?
The IUPAC name of 1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane (CID 11130909) is 1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane.
What is the SMILES notation for 1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane?
The canonical SMILES for 1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane is CCOP(=O)(OCC)C(F)(F)C(F)(F)Br.
What is the InChIKey of 1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane?
The InChIKey is NKYSPTPSWSRBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrF4O3P/c1-3-13-15(12,14-4-2)6(10,11)5(7,8)9/h3-4H2,1-2H3.
What are the key properties of 1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane?
1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane has a molecular weight of 317.01 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane is sourced from PubChem (CID 11130909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).