4-bromo-1,1,1-trifluoro-2-methylbut-2-ene

C5H6BrF3 — CID 54541148

IUPAC4-bromo-1,1,1-trifluoro-2-methylbut-2-ene
SMILESCC(=CCBr)C(F)(F)F
InChIInChI=1S/C5H6BrF3/c1-4(2-3-6)5(7,8)9/h2H,3H2,1H3
InChIKeyZDGXQRYZNUCOEP-UHFFFAOYSA-N
MW203.00 g/mol
LogP2.89
Rot. Bonds1

About 4-bromo-1,1,1-trifluoro-2-methylbut-2-ene

4-bromo-1,1,1-trifluoro-2-methylbut-2-ene (PubChem CID 54541148) has the molecular formula C5H6BrF3 and a molecular weight of 203.00 g/mol. Its IUPAC name is 4-bromo-1,1,1-trifluoro-2-methylbut-2-ene.

Molecular Properties

Compound Name4-bromo-1,1,1-trifluoro-2-methylbut-2-ene
PubChem CID54541148
Molecular FormulaC5H6BrF3
Molecular Weight203.00 g/mol
Exact Mass201.96
IUPAC Name4-bromo-1,1,1-trifluoro-2-methylbut-2-ene
SMILESCC(=CCBr)C(F)(F)F
InChIInChI=1S/C5H6BrF3/c1-4(2-3-6)5(7,8)9/h2H,3H2,1H3
InChIKeyZDGXQRYZNUCOEP-UHFFFAOYSA-N
XLogP2.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.00
LogP ≤ 52.89
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'}

Analyze 4-bromo-1,1,1-trifluoro-2-methylbut-2-ene 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 4-bromo-1,1,1-trifluoro-2-methylbut-2-ene?
The IUPAC name of 4-bromo-1,1,1-trifluoro-2-methylbut-2-ene (CID 54541148) is 4-bromo-1,1,1-trifluoro-2-methylbut-2-ene.
What is the SMILES notation for 4-bromo-1,1,1-trifluoro-2-methylbut-2-ene?
The canonical SMILES for 4-bromo-1,1,1-trifluoro-2-methylbut-2-ene is CC(=CCBr)C(F)(F)F.
What is the InChIKey of 4-bromo-1,1,1-trifluoro-2-methylbut-2-ene?
The InChIKey is ZDGXQRYZNUCOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrF3/c1-4(2-3-6)5(7,8)9/h2H,3H2,1H3.
What are the key properties of 4-bromo-1,1,1-trifluoro-2-methylbut-2-ene?
4-bromo-1,1,1-trifluoro-2-methylbut-2-ene has a molecular weight of 203.00 g/mol, XLogP of 2.89, 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-methylbut-2-ene is sourced from PubChem (CID 54541148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).