3-bromo-1,1,1,2,2,4,4,4-octafluorobutane

C4HBrF8 — CID 10265704

IUPAC3-bromo-1,1,1,2,2,4,4,4-octafluorobutane
SMILESFC(F)(F)C(Br)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HBrF8/c5-1(3(8,9)10)2(6,7)4(11,12)13/h1H
InChIKeyYMMXTKYPGNEWJN-UHFFFAOYSA-N
MW280.94 g/mol
LogP3.51
Rot. Bonds1

About 3-bromo-1,1,1,2,2,4,4,4-octafluorobutane

3-bromo-1,1,1,2,2,4,4,4-octafluorobutane (PubChem CID 10265704) has the molecular formula C4HBrF8 and a molecular weight of 280.94 g/mol. Its IUPAC name is 3-bromo-1,1,1,2,2,4,4,4-octafluorobutane.

Molecular Properties

Compound Name3-bromo-1,1,1,2,2,4,4,4-octafluorobutane
PubChem CID10265704
Molecular FormulaC4HBrF8
Molecular Weight280.94 g/mol
Exact Mass279.91
IUPAC Name3-bromo-1,1,1,2,2,4,4,4-octafluorobutane
SMILESFC(F)(F)C(Br)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HBrF8/c5-1(3(8,9)10)2(6,7)4(11,12)13/h1H
InChIKeyYMMXTKYPGNEWJN-UHFFFAOYSA-N
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.94
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-bromo-1,1,1,2,2,4,4,4-octafluorobutane 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 3-bromo-1,1,1,2,2,4,4,4-octafluorobutane?
The IUPAC name of 3-bromo-1,1,1,2,2,4,4,4-octafluorobutane (CID 10265704) is 3-bromo-1,1,1,2,2,4,4,4-octafluorobutane.
What is the SMILES notation for 3-bromo-1,1,1,2,2,4,4,4-octafluorobutane?
The canonical SMILES for 3-bromo-1,1,1,2,2,4,4,4-octafluorobutane is FC(F)(F)C(Br)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-bromo-1,1,1,2,2,4,4,4-octafluorobutane?
The InChIKey is YMMXTKYPGNEWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HBrF8/c5-1(3(8,9)10)2(6,7)4(11,12)13/h1H.
What are the key properties of 3-bromo-1,1,1,2,2,4,4,4-octafluorobutane?
3-bromo-1,1,1,2,2,4,4,4-octafluorobutane has a molecular weight of 280.94 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1,1,2,2,4,4,4-octafluorobutane is sourced from PubChem (CID 10265704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).