6-bromo-1,1,1-trifluoro-5-methylhexane

C7H12BrF3 — CID 116536311

IUPAC6-bromo-1,1,1-trifluoro-5-methylhexane
SMILESCC(CBr)CCCC(F)(F)F
InChIInChI=1S/C7H12BrF3/c1-6(5-8)3-2-4-7(9,10)11/h6H,2-5H2,1H3
InChIKeyFNVBSUDJDLNQPE-UHFFFAOYSA-N
MW233.07 g/mol
LogP3.75
Rot. Bonds4

About 6-bromo-1,1,1-trifluoro-5-methylhexane

6-bromo-1,1,1-trifluoro-5-methylhexane (PubChem CID 116536311) has the molecular formula C7H12BrF3 and a molecular weight of 233.07 g/mol. Its IUPAC name is 6-bromo-1,1,1-trifluoro-5-methylhexane.

Molecular Properties

Compound Name6-bromo-1,1,1-trifluoro-5-methylhexane
PubChem CID116536311
Molecular FormulaC7H12BrF3
Molecular Weight233.07 g/mol
Exact Mass232.01
IUPAC Name6-bromo-1,1,1-trifluoro-5-methylhexane
SMILESCC(CBr)CCCC(F)(F)F
InChIInChI=1S/C7H12BrF3/c1-6(5-8)3-2-4-7(9,10)11/h6H,2-5H2,1H3
InChIKeyFNVBSUDJDLNQPE-UHFFFAOYSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.07
LogP ≤ 53.75
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 6-bromo-1,1,1-trifluoro-5-methylhexane?
The IUPAC name of 6-bromo-1,1,1-trifluoro-5-methylhexane (CID 116536311) is 6-bromo-1,1,1-trifluoro-5-methylhexane.
What is the SMILES notation for 6-bromo-1,1,1-trifluoro-5-methylhexane?
The canonical SMILES for 6-bromo-1,1,1-trifluoro-5-methylhexane is CC(CBr)CCCC(F)(F)F.
What is the InChIKey of 6-bromo-1,1,1-trifluoro-5-methylhexane?
The InChIKey is FNVBSUDJDLNQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrF3/c1-6(5-8)3-2-4-7(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 6-bromo-1,1,1-trifluoro-5-methylhexane?
6-bromo-1,1,1-trifluoro-5-methylhexane has a molecular weight of 233.07 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,1,1-trifluoro-5-methylhexane is sourced from PubChem (CID 116536311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).