1-bromo-2-diethoxyphosphoryl-3,5-difluorobenzene

C10H12BrF2O3P — CID 166609875

IUPAC1-bromo-2-diethoxyphosphoryl-3,5-difluorobenzene
SMILESCCOP(=O)(OCC)c1c(F)cc(F)cc1Br
InChIInChI=1S/C10H12BrF2O3P/c1-3-15-17(14,16-4-2)10-8(11)5-7(12)6-9(10)13/h5-6H,3-4H2,1-2H3
InChIKeyIKJHQJCRRNUEEJ-UHFFFAOYSA-N
MW329.08 g/mol
LogP3.62
Rot. Bonds5

About 1-bromo-2-diethoxyphosphoryl-3,5-difluorobenzene

1-bromo-2-diethoxyphosphoryl-3,5-difluorobenzene (PubChem CID 166609875) has the molecular formula C10H12BrF2O3P and a molecular weight of 329.08 g/mol. Its IUPAC name is 1-bromo-2-diethoxyphosphoryl-3,5-difluorobenzene.

Molecular Properties

Compound Name1-bromo-2-diethoxyphosphoryl-3,5-difluorobenzene
PubChem CID166609875
Molecular FormulaC10H12BrF2O3P
Molecular Weight329.08 g/mol
Exact Mass327.97
IUPAC Name1-bromo-2-diethoxyphosphoryl-3,5-difluorobenzene
SMILESCCOP(=O)(OCC)c1c(F)cc(F)cc1Br
InChIInChI=1S/C10H12BrF2O3P/c1-3-15-17(14,16-4-2)10-8(11)5-7(12)6-9(10)13/h5-6H,3-4H2,1-2H3
InChIKeyIKJHQJCRRNUEEJ-UHFFFAOYSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.08
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-diethoxyphosphoryl-3,5-difluorobenzene?
The IUPAC name of 1-bromo-2-diethoxyphosphoryl-3,5-difluorobenzene (CID 166609875) is 1-bromo-2-diethoxyphosphoryl-3,5-difluorobenzene.
What is the SMILES notation for 1-bromo-2-diethoxyphosphoryl-3,5-difluorobenzene?
The canonical SMILES for 1-bromo-2-diethoxyphosphoryl-3,5-difluorobenzene is CCOP(=O)(OCC)c1c(F)cc(F)cc1Br.
What is the InChIKey of 1-bromo-2-diethoxyphosphoryl-3,5-difluorobenzene?
The InChIKey is IKJHQJCRRNUEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF2O3P/c1-3-15-17(14,16-4-2)10-8(11)5-7(12)6-9(10)13/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-bromo-2-diethoxyphosphoryl-3,5-difluorobenzene?
1-bromo-2-diethoxyphosphoryl-3,5-difluorobenzene has a molecular weight of 329.08 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-diethoxyphosphoryl-3,5-difluorobenzene is sourced from PubChem (CID 166609875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).