4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)but-2-ene

C5H3BrF6 — CID 11322834

IUPAC4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)but-2-ene
SMILESFC(F)(F)C(=CCBr)C(F)(F)F
InChIInChI=1S/C5H3BrF6/c6-2-1-3(4(7,8)9)5(10,11)12/h1H,2H2
InChIKeyQTLNFAPTIXFPCH-UHFFFAOYSA-N
MW256.97 g/mol
LogP3.43
Rot. Bonds1

About 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)but-2-ene

4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)but-2-ene (PubChem CID 11322834) has the molecular formula C5H3BrF6 and a molecular weight of 256.97 g/mol. Its IUPAC name is 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)but-2-ene.

Molecular Properties

Compound Name4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)but-2-ene
PubChem CID11322834
Molecular FormulaC5H3BrF6
Molecular Weight256.97 g/mol
Exact Mass255.93
IUPAC Name4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)but-2-ene
SMILESFC(F)(F)C(=CCBr)C(F)(F)F
InChIInChI=1S/C5H3BrF6/c6-2-1-3(4(7,8)9)5(10,11)12/h1H,2H2
InChIKeyQTLNFAPTIXFPCH-UHFFFAOYSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.97
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)but-2-ene?
The IUPAC name of 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)but-2-ene (CID 11322834) is 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)but-2-ene.
What is the SMILES notation for 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)but-2-ene?
The canonical SMILES for 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)but-2-ene is FC(F)(F)C(=CCBr)C(F)(F)F.
What is the InChIKey of 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)but-2-ene?
The InChIKey is QTLNFAPTIXFPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrF6/c6-2-1-3(4(7,8)9)5(10,11)12/h1H,2H2.
What are the key properties of 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)but-2-ene?
4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)but-2-ene has a molecular weight of 256.97 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)but-2-ene is sourced from PubChem (CID 11322834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).