1-bromo-5,5-difluoro-2-methylhexane

C7H13BrF2 — CID 126844343

IUPAC1-bromo-5,5-difluoro-2-methylhexane
SMILESCC(CBr)CCC(C)(F)F
InChIInChI=1S/C7H13BrF2/c1-6(5-8)3-4-7(2,9)10/h6H,3-5H2,1-2H3
InChIKeyCUBRYAAFRUFQSI-UHFFFAOYSA-N
MW215.08 g/mol
LogP3.45
Rot. Bonds4

About 1-bromo-5,5-difluoro-2-methylhexane

1-bromo-5,5-difluoro-2-methylhexane (PubChem CID 126844343) has the molecular formula C7H13BrF2 and a molecular weight of 215.08 g/mol. Its IUPAC name is 1-bromo-5,5-difluoro-2-methylhexane.

Molecular Properties

Compound Name1-bromo-5,5-difluoro-2-methylhexane
PubChem CID126844343
Molecular FormulaC7H13BrF2
Molecular Weight215.08 g/mol
Exact Mass214.02
IUPAC Name1-bromo-5,5-difluoro-2-methylhexane
SMILESCC(CBr)CCC(C)(F)F
InChIInChI=1S/C7H13BrF2/c1-6(5-8)3-4-7(2,9)10/h6H,3-5H2,1-2H3
InChIKeyCUBRYAAFRUFQSI-UHFFFAOYSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.08
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-bromo-5,5-difluoro-2-methylhexane?
The IUPAC name of 1-bromo-5,5-difluoro-2-methylhexane (CID 126844343) is 1-bromo-5,5-difluoro-2-methylhexane.
What is the SMILES notation for 1-bromo-5,5-difluoro-2-methylhexane?
The canonical SMILES for 1-bromo-5,5-difluoro-2-methylhexane is CC(CBr)CCC(C)(F)F.
What is the InChIKey of 1-bromo-5,5-difluoro-2-methylhexane?
The InChIKey is CUBRYAAFRUFQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrF2/c1-6(5-8)3-4-7(2,9)10/h6H,3-5H2,1-2H3.
What are the key properties of 1-bromo-5,5-difluoro-2-methylhexane?
1-bromo-5,5-difluoro-2-methylhexane has a molecular weight of 215.08 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5,5-difluoro-2-methylhexane is sourced from PubChem (CID 126844343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).