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

C12H16BrF2O3P — CID 10689656

IUPAC1-(bromomethyl)-4-[diethoxyphosphoryl(difluoro)methyl]benzene
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(CBr)cc1
InChIInChI=1S/C12H16BrF2O3P/c1-3-17-19(16,18-4-2)12(14,15)11-7-5-10(9-13)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyFOVYBNXOSRNQOI-UHFFFAOYSA-N
MW357.13 g/mol
LogP4.90
Rot. Bonds7

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

1-(bromomethyl)-4-[diethoxyphosphoryl(difluoro)methyl]benzene (PubChem CID 10689656) has the molecular formula C12H16BrF2O3P and a molecular weight of 357.13 g/mol. Its IUPAC name is 1-(bromomethyl)-4-[diethoxyphosphoryl(difluoro)methyl]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-[diethoxyphosphoryl(difluoro)methyl]benzene
PubChem CID10689656
Molecular FormulaC12H16BrF2O3P
Molecular Weight357.13 g/mol
Exact Mass356.00
IUPAC Name1-(bromomethyl)-4-[diethoxyphosphoryl(difluoro)methyl]benzene
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(CBr)cc1
InChIInChI=1S/C12H16BrF2O3P/c1-3-17-19(16,18-4-2)12(14,15)11-7-5-10(9-13)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyFOVYBNXOSRNQOI-UHFFFAOYSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.13
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(bromomethyl)-4-[diethoxyphosphoryl(difluoro)methyl]benzene?
The IUPAC name of 1-(bromomethyl)-4-[diethoxyphosphoryl(difluoro)methyl]benzene (CID 10689656) is 1-(bromomethyl)-4-[diethoxyphosphoryl(difluoro)methyl]benzene.
What is the SMILES notation for 1-(bromomethyl)-4-[diethoxyphosphoryl(difluoro)methyl]benzene?
The canonical SMILES for 1-(bromomethyl)-4-[diethoxyphosphoryl(difluoro)methyl]benzene is CCOP(=O)(OCC)C(F)(F)c1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-[diethoxyphosphoryl(difluoro)methyl]benzene?
The InChIKey is FOVYBNXOSRNQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2O3P/c1-3-17-19(16,18-4-2)12(14,15)11-7-5-10(9-13)6-8-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-(bromomethyl)-4-[diethoxyphosphoryl(difluoro)methyl]benzene?
1-(bromomethyl)-4-[diethoxyphosphoryl(difluoro)methyl]benzene has a molecular weight of 357.13 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-[diethoxyphosphoryl(difluoro)methyl]benzene is sourced from PubChem (CID 10689656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).