1-bromo-1-chloro-3,3-dimethylbutane

C6H12BrCl — CID 5169162

IUPAC1-bromo-1-chloro-3,3-dimethylbutane
SMILESCC(C)(C)CC(Cl)Br
InChIInChI=1S/C6H12BrCl/c1-6(2,3)4-5(7)8/h5H,4H2,1-3H3
InChIKeyGMBDXAKTVUFKPE-UHFFFAOYSA-N
MW199.52 g/mol
LogP3.38
Rot. Bonds1

About 1-bromo-1-chloro-3,3-dimethylbutane

1-bromo-1-chloro-3,3-dimethylbutane (PubChem CID 5169162) has the molecular formula C6H12BrCl and a molecular weight of 199.52 g/mol. Its IUPAC name is 1-bromo-1-chloro-3,3-dimethylbutane.

Molecular Properties

Compound Name1-bromo-1-chloro-3,3-dimethylbutane
PubChem CID5169162
Molecular FormulaC6H12BrCl
Molecular Weight199.52 g/mol
Exact Mass197.98
IUPAC Name1-bromo-1-chloro-3,3-dimethylbutane
SMILESCC(C)(C)CC(Cl)Br
InChIInChI=1S/C6H12BrCl/c1-6(2,3)4-5(7)8/h5H,4H2,1-3H3
InChIKeyGMBDXAKTVUFKPE-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.52
LogP ≤ 53.38
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-1-chloro-3,3-dimethylbutane?
The IUPAC name of 1-bromo-1-chloro-3,3-dimethylbutane (CID 5169162) is 1-bromo-1-chloro-3,3-dimethylbutane.
What is the SMILES notation for 1-bromo-1-chloro-3,3-dimethylbutane?
The canonical SMILES for 1-bromo-1-chloro-3,3-dimethylbutane is CC(C)(C)CC(Cl)Br.
What is the InChIKey of 1-bromo-1-chloro-3,3-dimethylbutane?
The InChIKey is GMBDXAKTVUFKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrCl/c1-6(2,3)4-5(7)8/h5H,4H2,1-3H3.
What are the key properties of 1-bromo-1-chloro-3,3-dimethylbutane?
1-bromo-1-chloro-3,3-dimethylbutane has a molecular weight of 199.52 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-chloro-3,3-dimethylbutane is sourced from PubChem (CID 5169162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).