[4-bromo-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl] hypofluorite

C7H12BrFO4 — CID 143257228

IUPAC[4-bromo-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl] hypofluorite
SMILESOCC1CC(Br)C(O)C(O)C1OF
InChIInChI=1S/C7H12BrFO4/c8-4-1-3(2-10)7(13-9)6(12)5(4)11/h3-7,10-12H,1-2H2
InChIKeyLITNARKDHNZHPI-UHFFFAOYSA-N
MW259.07 g/mol
LogP-0.25
Rot. Bonds2

About [4-bromo-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl] hypofluorite

[4-bromo-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl] hypofluorite (PubChem CID 143257228) has the molecular formula C7H12BrFO4 and a molecular weight of 259.07 g/mol. Its IUPAC name is [4-bromo-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl] hypofluorite.

Molecular Properties

Compound Name[4-bromo-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl] hypofluorite
PubChem CID143257228
Molecular FormulaC7H12BrFO4
Molecular Weight259.07 g/mol
Exact Mass257.99
IUPAC Name[4-bromo-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl] hypofluorite
SMILESOCC1CC(Br)C(O)C(O)C1OF
InChIInChI=1S/C7H12BrFO4/c8-4-1-3(2-10)7(13-9)6(12)5(4)11/h3-7,10-12H,1-2H2
InChIKeyLITNARKDHNZHPI-UHFFFAOYSA-N
XLogP-0.25
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl] hypofluorite?
The IUPAC name of [4-bromo-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl] hypofluorite (CID 143257228) is [4-bromo-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl] hypofluorite.
What is the SMILES notation for [4-bromo-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl] hypofluorite?
The canonical SMILES for [4-bromo-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl] hypofluorite is OCC1CC(Br)C(O)C(O)C1OF.
What is the InChIKey of [4-bromo-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl] hypofluorite?
The InChIKey is LITNARKDHNZHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrFO4/c8-4-1-3(2-10)7(13-9)6(12)5(4)11/h3-7,10-12H,1-2H2.
What are the key properties of [4-bromo-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl] hypofluorite?
[4-bromo-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl] hypofluorite has a molecular weight of 259.07 g/mol, XLogP of -0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl] hypofluorite is sourced from PubChem (CID 143257228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).