1-bromo-4-chloro-2-methylbutane

C5H10BrCl — CID 13194804

IUPAC1-bromo-4-chloro-2-methylbutane
SMILESCC(CBr)CCCl
InChIInChI=1S/C5H10BrCl/c1-5(4-6)2-3-7/h5H,2-4H2,1H3
InChIKeyBXTRTCOJGYODKA-UHFFFAOYSA-N
MW185.49 g/mol
LogP2.65
Rot. Bonds3

About 1-bromo-4-chloro-2-methylbutane

1-bromo-4-chloro-2-methylbutane (PubChem CID 13194804) has the molecular formula C5H10BrCl and a molecular weight of 185.49 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-methylbutane.

Molecular Properties

Compound Name1-bromo-4-chloro-2-methylbutane
PubChem CID13194804
Molecular FormulaC5H10BrCl
Molecular Weight185.49 g/mol
Exact Mass183.97
IUPAC Name1-bromo-4-chloro-2-methylbutane
SMILESCC(CBr)CCCl
InChIInChI=1S/C5H10BrCl/c1-5(4-6)2-3-7/h5H,2-4H2,1H3
InChIKeyBXTRTCOJGYODKA-UHFFFAOYSA-N
XLogP2.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.49
LogP ≤ 52.65
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-4-chloro-2-methylbutane?
The IUPAC name of 1-bromo-4-chloro-2-methylbutane (CID 13194804) is 1-bromo-4-chloro-2-methylbutane.
What is the SMILES notation for 1-bromo-4-chloro-2-methylbutane?
The canonical SMILES for 1-bromo-4-chloro-2-methylbutane is CC(CBr)CCCl.
What is the InChIKey of 1-bromo-4-chloro-2-methylbutane?
The InChIKey is BXTRTCOJGYODKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrCl/c1-5(4-6)2-3-7/h5H,2-4H2,1H3.
What are the key properties of 1-bromo-4-chloro-2-methylbutane?
1-bromo-4-chloro-2-methylbutane has a molecular weight of 185.49 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-methylbutane is sourced from PubChem (CID 13194804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).