2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxan-4-ol

C13H16BrFO4 — CID 143526165

IUPAC2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxan-4-ol
SMILESCOC1(c2ccc(Br)c(F)c2)CC(O)CC(CO)O1
InChIInChI=1S/C13H16BrFO4/c1-18-13(6-9(17)5-10(7-16)19-13)8-2-3-11(14)12(15)4-8/h2-4,9-10,16-17H,5-7H2,1H3
InChIKeyUNZVGEDLBHBROM-UHFFFAOYSA-N
MW335.17 g/mol
LogP1.92
Rot. Bonds3

About 2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxan-4-ol

2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxan-4-ol (PubChem CID 143526165) has the molecular formula C13H16BrFO4 and a molecular weight of 335.17 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxan-4-ol.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxan-4-ol
PubChem CID143526165
Molecular FormulaC13H16BrFO4
Molecular Weight335.17 g/mol
Exact Mass334.02
IUPAC Name2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxan-4-ol
SMILESCOC1(c2ccc(Br)c(F)c2)CC(O)CC(CO)O1
InChIInChI=1S/C13H16BrFO4/c1-18-13(6-9(17)5-10(7-16)19-13)8-2-3-11(14)12(15)4-8/h2-4,9-10,16-17H,5-7H2,1H3
InChIKeyUNZVGEDLBHBROM-UHFFFAOYSA-N
XLogP1.92
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxan-4-ol?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxan-4-ol (CID 143526165) is 2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxan-4-ol.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxan-4-ol?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxan-4-ol is COC1(c2ccc(Br)c(F)c2)CC(O)CC(CO)O1.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxan-4-ol?
The InChIKey is UNZVGEDLBHBROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO4/c1-18-13(6-9(17)5-10(7-16)19-13)8-2-3-11(14)12(15)4-8/h2-4,9-10,16-17H,5-7H2,1H3.
What are the key properties of 2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxan-4-ol?
2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxan-4-ol has a molecular weight of 335.17 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxan-4-ol is sourced from PubChem (CID 143526165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).