4-bromo-1,1,2-trifluorobut-2-ene

C4H4BrF3 — CID 57208025

IUPAC4-bromo-1,1,2-trifluorobut-2-ene
SMILESFC(=CCBr)C(F)F
InChIInChI=1S/C4H4BrF3/c5-2-1-3(6)4(7)8/h1,4H,2H2
InChIKeyAJLGZFYBPSPRLK-UHFFFAOYSA-N
MW188.97 g/mol
LogP2.50
Rot. Bonds2

About 4-bromo-1,1,2-trifluorobut-2-ene

4-bromo-1,1,2-trifluorobut-2-ene (PubChem CID 57208025) has the molecular formula C4H4BrF3 and a molecular weight of 188.97 g/mol. Its IUPAC name is 4-bromo-1,1,2-trifluorobut-2-ene.

Molecular Properties

Compound Name4-bromo-1,1,2-trifluorobut-2-ene
PubChem CID57208025
Molecular FormulaC4H4BrF3
Molecular Weight188.97 g/mol
Exact Mass187.94
IUPAC Name4-bromo-1,1,2-trifluorobut-2-ene
SMILESFC(=CCBr)C(F)F
InChIInChI=1S/C4H4BrF3/c5-2-1-3(6)4(7)8/h1,4H,2H2
InChIKeyAJLGZFYBPSPRLK-UHFFFAOYSA-N
XLogP2.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.97
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 4-bromo-1,1,2-trifluorobut-2-ene?
The IUPAC name of 4-bromo-1,1,2-trifluorobut-2-ene (CID 57208025) is 4-bromo-1,1,2-trifluorobut-2-ene.
What is the SMILES notation for 4-bromo-1,1,2-trifluorobut-2-ene?
The canonical SMILES for 4-bromo-1,1,2-trifluorobut-2-ene is FC(=CCBr)C(F)F.
What is the InChIKey of 4-bromo-1,1,2-trifluorobut-2-ene?
The InChIKey is AJLGZFYBPSPRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrF3/c5-2-1-3(6)4(7)8/h1,4H,2H2.
What are the key properties of 4-bromo-1,1,2-trifluorobut-2-ene?
4-bromo-1,1,2-trifluorobut-2-ene has a molecular weight of 188.97 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,1,2-trifluorobut-2-ene is sourced from PubChem (CID 57208025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).