4-bromo-4-fluoro-5-methylhexane-1,5-diol

C7H14BrFO2 — CID 87918411

IUPAC4-bromo-4-fluoro-5-methylhexane-1,5-diol
SMILESCC(C)(O)C(F)(Br)CCCO
InChIInChI=1S/C7H14BrFO2/c1-6(2,11)7(8,9)4-3-5-10/h10-11H,3-5H2,1-2H3
InChIKeyHLKZBAXUECMGBE-UHFFFAOYSA-N
MW229.09 g/mol
LogP1.59
Rot. Bonds4

About 4-bromo-4-fluoro-5-methylhexane-1,5-diol

4-bromo-4-fluoro-5-methylhexane-1,5-diol (PubChem CID 87918411) has the molecular formula C7H14BrFO2 and a molecular weight of 229.09 g/mol. Its IUPAC name is 4-bromo-4-fluoro-5-methylhexane-1,5-diol.

Molecular Properties

Compound Name4-bromo-4-fluoro-5-methylhexane-1,5-diol
PubChem CID87918411
Molecular FormulaC7H14BrFO2
Molecular Weight229.09 g/mol
Exact Mass228.02
IUPAC Name4-bromo-4-fluoro-5-methylhexane-1,5-diol
SMILESCC(C)(O)C(F)(Br)CCCO
InChIInChI=1S/C7H14BrFO2/c1-6(2,11)7(8,9)4-3-5-10/h10-11H,3-5H2,1-2H3
InChIKeyHLKZBAXUECMGBE-UHFFFAOYSA-N
XLogP1.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.09
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-4-fluoro-5-methylhexane-1,5-diol?
The IUPAC name of 4-bromo-4-fluoro-5-methylhexane-1,5-diol (CID 87918411) is 4-bromo-4-fluoro-5-methylhexane-1,5-diol.
What is the SMILES notation for 4-bromo-4-fluoro-5-methylhexane-1,5-diol?
The canonical SMILES for 4-bromo-4-fluoro-5-methylhexane-1,5-diol is CC(C)(O)C(F)(Br)CCCO.
What is the InChIKey of 4-bromo-4-fluoro-5-methylhexane-1,5-diol?
The InChIKey is HLKZBAXUECMGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrFO2/c1-6(2,11)7(8,9)4-3-5-10/h10-11H,3-5H2,1-2H3.
What are the key properties of 4-bromo-4-fluoro-5-methylhexane-1,5-diol?
4-bromo-4-fluoro-5-methylhexane-1,5-diol has a molecular weight of 229.09 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-fluoro-5-methylhexane-1,5-diol is sourced from PubChem (CID 87918411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).