2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene

C11H14BrF2O3P — CID 171157622

IUPAC2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene
SMILESCCOP(=O)(Cc1ccc(F)c(F)c1Br)OCC
InChIInChI=1S/C11H14BrF2O3P/c1-3-16-18(15,17-4-2)7-8-5-6-9(13)11(14)10(8)12/h5-6H,3-4,7H2,1-2H3
InChIKeyJOMIVBXETCXYLY-UHFFFAOYSA-N
MW343.10 g/mol
LogP4.49
Rot. Bonds6

About 2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene

2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene (PubChem CID 171157622) has the molecular formula C11H14BrF2O3P and a molecular weight of 343.10 g/mol. Its IUPAC name is 2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene.

Molecular Properties

Compound Name2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene
PubChem CID171157622
Molecular FormulaC11H14BrF2O3P
Molecular Weight343.10 g/mol
Exact Mass341.98
IUPAC Name2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene
SMILESCCOP(=O)(Cc1ccc(F)c(F)c1Br)OCC
InChIInChI=1S/C11H14BrF2O3P/c1-3-16-18(15,17-4-2)7-8-5-6-9(13)11(14)10(8)12/h5-6H,3-4,7H2,1-2H3
InChIKeyJOMIVBXETCXYLY-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.10
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene?
The IUPAC name of 2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene (CID 171157622) is 2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene.
What is the SMILES notation for 2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene?
The canonical SMILES for 2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene is CCOP(=O)(Cc1ccc(F)c(F)c1Br)OCC.
What is the InChIKey of 2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene?
The InChIKey is JOMIVBXETCXYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2O3P/c1-3-16-18(15,17-4-2)7-8-5-6-9(13)11(14)10(8)12/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene?
2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene has a molecular weight of 343.10 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene is sourced from PubChem (CID 171157622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).