1-bromo-4-[diethoxyphosphoryl(difluoro)methyl]benzene

C11H14BrF2O3P — CID 11244812

IUPAC1-bromo-4-[diethoxyphosphoryl(difluoro)methyl]benzene
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C11H14BrF2O3P/c1-3-16-18(15,17-4-2)11(13,14)9-5-7-10(12)8-6-9/h5-8H,3-4H2,1-2H3
InChIKeyFTVUHFDFIXBJCC-UHFFFAOYSA-N
MW343.10 g/mol
LogP4.76
Rot. Bonds6

About 1-bromo-4-[diethoxyphosphoryl(difluoro)methyl]benzene

1-bromo-4-[diethoxyphosphoryl(difluoro)methyl]benzene (PubChem CID 11244812) has the molecular formula C11H14BrF2O3P and a molecular weight of 343.10 g/mol. Its IUPAC name is 1-bromo-4-[diethoxyphosphoryl(difluoro)methyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[diethoxyphosphoryl(difluoro)methyl]benzene
PubChem CID11244812
Molecular FormulaC11H14BrF2O3P
Molecular Weight343.10 g/mol
Exact Mass341.98
IUPAC Name1-bromo-4-[diethoxyphosphoryl(difluoro)methyl]benzene
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C11H14BrF2O3P/c1-3-16-18(15,17-4-2)11(13,14)9-5-7-10(12)8-6-9/h5-8H,3-4H2,1-2H3
InChIKeyFTVUHFDFIXBJCC-UHFFFAOYSA-N
XLogP4.76
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 ≤ 54.76
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-4-[diethoxyphosphoryl(difluoro)methyl]benzene?
The IUPAC name of 1-bromo-4-[diethoxyphosphoryl(difluoro)methyl]benzene (CID 11244812) is 1-bromo-4-[diethoxyphosphoryl(difluoro)methyl]benzene.
What is the SMILES notation for 1-bromo-4-[diethoxyphosphoryl(difluoro)methyl]benzene?
The canonical SMILES for 1-bromo-4-[diethoxyphosphoryl(difluoro)methyl]benzene is CCOP(=O)(OCC)C(F)(F)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[diethoxyphosphoryl(difluoro)methyl]benzene?
The InChIKey is FTVUHFDFIXBJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2O3P/c1-3-16-18(15,17-4-2)11(13,14)9-5-7-10(12)8-6-9/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-bromo-4-[diethoxyphosphoryl(difluoro)methyl]benzene?
1-bromo-4-[diethoxyphosphoryl(difluoro)methyl]benzene has a molecular weight of 343.10 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[diethoxyphosphoryl(difluoro)methyl]benzene is sourced from PubChem (CID 11244812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).