1-(2-bromo-1,1,2-trifluoroethoxy)butane

C6H10BrF3O — CID 139683182

IUPAC1-(2-bromo-1,1,2-trifluoroethoxy)butane
SMILESCCCCOC(F)(F)C(F)Br
InChIInChI=1S/C6H10BrF3O/c1-2-3-4-11-6(9,10)5(7)8/h5H,2-4H2,1H3
InChIKeyHKVSRBIWUMPJTJ-UHFFFAOYSA-N
MW235.04 g/mol
LogP3.09
Rot. Bonds5

About 1-(2-bromo-1,1,2-trifluoroethoxy)butane

1-(2-bromo-1,1,2-trifluoroethoxy)butane (PubChem CID 139683182) has the molecular formula C6H10BrF3O and a molecular weight of 235.04 g/mol. Its IUPAC name is 1-(2-bromo-1,1,2-trifluoroethoxy)butane.

Molecular Properties

Compound Name1-(2-bromo-1,1,2-trifluoroethoxy)butane
PubChem CID139683182
Molecular FormulaC6H10BrF3O
Molecular Weight235.04 g/mol
Exact Mass233.99
IUPAC Name1-(2-bromo-1,1,2-trifluoroethoxy)butane
SMILESCCCCOC(F)(F)C(F)Br
InChIInChI=1S/C6H10BrF3O/c1-2-3-4-11-6(9,10)5(7)8/h5H,2-4H2,1H3
InChIKeyHKVSRBIWUMPJTJ-UHFFFAOYSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.04
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,1,2-trifluoroethoxy)butane?
The IUPAC name of 1-(2-bromo-1,1,2-trifluoroethoxy)butane (CID 139683182) is 1-(2-bromo-1,1,2-trifluoroethoxy)butane.
What is the SMILES notation for 1-(2-bromo-1,1,2-trifluoroethoxy)butane?
The canonical SMILES for 1-(2-bromo-1,1,2-trifluoroethoxy)butane is CCCCOC(F)(F)C(F)Br.
What is the InChIKey of 1-(2-bromo-1,1,2-trifluoroethoxy)butane?
The InChIKey is HKVSRBIWUMPJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrF3O/c1-2-3-4-11-6(9,10)5(7)8/h5H,2-4H2,1H3.
What are the key properties of 1-(2-bromo-1,1,2-trifluoroethoxy)butane?
1-(2-bromo-1,1,2-trifluoroethoxy)butane has a molecular weight of 235.04 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,1,2-trifluoroethoxy)butane is sourced from PubChem (CID 139683182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).