2-bromo-1,1,1,4,4,4-hexafluorobutane

C4H3BrF6 — CID 71656085

IUPAC2-bromo-1,1,1,4,4,4-hexafluorobutane
SMILESFC(F)(F)CC(Br)C(F)(F)F
InChIInChI=1S/C4H3BrF6/c5-2(4(9,10)11)1-3(6,7)8/h2H,1H2
InChIKeyVFDODVLSQUKPSN-UHFFFAOYSA-N
MW244.96 g/mol
LogP3.26
Rot. Bonds1

About 2-bromo-1,1,1,4,4,4-hexafluorobutane

2-bromo-1,1,1,4,4,4-hexafluorobutane (PubChem CID 71656085) has the molecular formula C4H3BrF6 and a molecular weight of 244.96 g/mol. Its IUPAC name is 2-bromo-1,1,1,4,4,4-hexafluorobutane.

Molecular Properties

Compound Name2-bromo-1,1,1,4,4,4-hexafluorobutane
PubChem CID71656085
Molecular FormulaC4H3BrF6
Molecular Weight244.96 g/mol
Exact Mass243.93
IUPAC Name2-bromo-1,1,1,4,4,4-hexafluorobutane
SMILESFC(F)(F)CC(Br)C(F)(F)F
InChIInChI=1S/C4H3BrF6/c5-2(4(9,10)11)1-3(6,7)8/h2H,1H2
InChIKeyVFDODVLSQUKPSN-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.96
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-bromo-1,1,1,4,4,4-hexafluorobutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,1,1,4,4,4-hexafluorobutane?
The IUPAC name of 2-bromo-1,1,1,4,4,4-hexafluorobutane (CID 71656085) is 2-bromo-1,1,1,4,4,4-hexafluorobutane.
What is the SMILES notation for 2-bromo-1,1,1,4,4,4-hexafluorobutane?
The canonical SMILES for 2-bromo-1,1,1,4,4,4-hexafluorobutane is FC(F)(F)CC(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-1,1,1,4,4,4-hexafluorobutane?
The InChIKey is VFDODVLSQUKPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrF6/c5-2(4(9,10)11)1-3(6,7)8/h2H,1H2.
What are the key properties of 2-bromo-1,1,1,4,4,4-hexafluorobutane?
2-bromo-1,1,1,4,4,4-hexafluorobutane has a molecular weight of 244.96 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1,1,4,4,4-hexafluorobutane is sourced from PubChem (CID 71656085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).