4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole

C20H14BrF2O3P — CID 58839258

IUPAC4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole
SMILESCc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Br)c2c1OC(F)(F)O2
InChIInChI=1S/C20H14BrF2O3P/c1-13-12-16(17(21)19-18(13)25-20(22,23)26-19)27(24,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12H,1H3
InChIKeyIURKGPARWVJAFF-UHFFFAOYSA-N
MW451.20 g/mol
LogP4.72
Rot. Bonds3

About 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole

4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole (PubChem CID 58839258) has the molecular formula C20H14BrF2O3P and a molecular weight of 451.20 g/mol. Its IUPAC name is 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole.

Molecular Properties

Compound Name4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole
PubChem CID58839258
Molecular FormulaC20H14BrF2O3P
Molecular Weight451.20 g/mol
Exact Mass449.98
IUPAC Name4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole
SMILESCc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Br)c2c1OC(F)(F)O2
InChIInChI=1S/C20H14BrF2O3P/c1-13-12-16(17(21)19-18(13)25-20(22,23)26-19)27(24,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12H,1H3
InChIKeyIURKGPARWVJAFF-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.20
LogP ≤ 54.72
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 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole?
The IUPAC name of 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole (CID 58839258) is 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole.
What is the SMILES notation for 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole?
The canonical SMILES for 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole is Cc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Br)c2c1OC(F)(F)O2.
What is the InChIKey of 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole?
The InChIKey is IURKGPARWVJAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF2O3P/c1-13-12-16(17(21)19-18(13)25-20(22,23)26-19)27(24,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12H,1H3.
What are the key properties of 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole?
4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole has a molecular weight of 451.20 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole is sourced from PubChem (CID 58839258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).