1-bromo-3-fluoro-3-methylbutane

C5H10BrF — CID 84653289

IUPAC1-bromo-3-fluoro-3-methylbutane
SMILESCC(C)(F)CCBr
InChIInChI=1S/C5H10BrF/c1-5(2,7)3-4-6/h3-4H2,1-2H3
InChIKeyJSWSQYDSEJVBBZ-UHFFFAOYSA-N
MW169.04 g/mol
LogP2.52
Rot. Bonds2

About 1-bromo-3-fluoro-3-methylbutane

1-bromo-3-fluoro-3-methylbutane (PubChem CID 84653289) has the molecular formula C5H10BrF and a molecular weight of 169.04 g/mol. Its IUPAC name is 1-bromo-3-fluoro-3-methylbutane.

Molecular Properties

Compound Name1-bromo-3-fluoro-3-methylbutane
PubChem CID84653289
Molecular FormulaC5H10BrF
Molecular Weight169.04 g/mol
Exact Mass167.99
IUPAC Name1-bromo-3-fluoro-3-methylbutane
SMILESCC(C)(F)CCBr
InChIInChI=1S/C5H10BrF/c1-5(2,7)3-4-6/h3-4H2,1-2H3
InChIKeyJSWSQYDSEJVBBZ-UHFFFAOYSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.04
LogP ≤ 52.52
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-3-fluoro-3-methylbutane?
The IUPAC name of 1-bromo-3-fluoro-3-methylbutane (CID 84653289) is 1-bromo-3-fluoro-3-methylbutane.
What is the SMILES notation for 1-bromo-3-fluoro-3-methylbutane?
The canonical SMILES for 1-bromo-3-fluoro-3-methylbutane is CC(C)(F)CCBr.
What is the InChIKey of 1-bromo-3-fluoro-3-methylbutane?
The InChIKey is JSWSQYDSEJVBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrF/c1-5(2,7)3-4-6/h3-4H2,1-2H3.
What are the key properties of 1-bromo-3-fluoro-3-methylbutane?
1-bromo-3-fluoro-3-methylbutane has a molecular weight of 169.04 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-3-methylbutane is sourced from PubChem (CID 84653289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).