2-(1-bromoethoxy)butane

C6H13BrO — CID 174318385

IUPAC2-(1-bromoethoxy)butane
SMILESCCC(C)OC(C)Br
InChIInChI=1S/C6H13BrO/c1-4-5(2)8-6(3)7/h5-6H,4H2,1-3H3
InChIKeyJIDSZPTWRMVEKS-UHFFFAOYSA-N
MW181.07 g/mol
LogP2.54
Rot. Bonds3

About 2-(1-bromoethoxy)butane

2-(1-bromoethoxy)butane (PubChem CID 174318385) has the molecular formula C6H13BrO and a molecular weight of 181.07 g/mol. Its IUPAC name is 2-(1-bromoethoxy)butane.

Molecular Properties

Compound Name2-(1-bromoethoxy)butane
PubChem CID174318385
Molecular FormulaC6H13BrO
Molecular Weight181.07 g/mol
Exact Mass180.01
IUPAC Name2-(1-bromoethoxy)butane
SMILESCCC(C)OC(C)Br
InChIInChI=1S/C6H13BrO/c1-4-5(2)8-6(3)7/h5-6H,4H2,1-3H3
InChIKeyJIDSZPTWRMVEKS-UHFFFAOYSA-N
XLogP2.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(1-bromoethoxy)butane?
The IUPAC name of 2-(1-bromoethoxy)butane (CID 174318385) is 2-(1-bromoethoxy)butane.
What is the SMILES notation for 2-(1-bromoethoxy)butane?
The canonical SMILES for 2-(1-bromoethoxy)butane is CCC(C)OC(C)Br.
What is the InChIKey of 2-(1-bromoethoxy)butane?
The InChIKey is JIDSZPTWRMVEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO/c1-4-5(2)8-6(3)7/h5-6H,4H2,1-3H3.
What are the key properties of 2-(1-bromoethoxy)butane?
2-(1-bromoethoxy)butane has a molecular weight of 181.07 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethoxy)butane is sourced from PubChem (CID 174318385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).