fluoro (E)-4-bromo-3-methylbut-2-enoate

C5H6BrFO2 — CID 142596772

IUPACfluoro (E)-4-bromo-3-methylbut-2-enoate
SMILESC/C(=C\C(=O)OF)CBr
InChIInChI=1S/C5H6BrFO2/c1-4(3-6)2-5(8)9-7/h2H,3H2,1H3/b4-2+
InChIKeyOIOOOAXBBSOPAZ-DUXPYHPUSA-N
MW197.00 g/mol
LogP1.76
Rot. Bonds2

About fluoro (E)-4-bromo-3-methylbut-2-enoate

fluoro (E)-4-bromo-3-methylbut-2-enoate (PubChem CID 142596772) has the molecular formula C5H6BrFO2 and a molecular weight of 197.00 g/mol. Its IUPAC name is fluoro (E)-4-bromo-3-methylbut-2-enoate.

Molecular Properties

Compound Namefluoro (E)-4-bromo-3-methylbut-2-enoate
PubChem CID142596772
Molecular FormulaC5H6BrFO2
Molecular Weight197.00 g/mol
Exact Mass195.95
IUPAC Namefluoro (E)-4-bromo-3-methylbut-2-enoate
SMILESC/C(=C\C(=O)OF)CBr
InChIInChI=1S/C5H6BrFO2/c1-4(3-6)2-5(8)9-7/h2H,3H2,1H3/b4-2+
InChIKeyOIOOOAXBBSOPAZ-DUXPYHPUSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.00
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoro (E)-4-bromo-3-methylbut-2-enoate?
The IUPAC name of fluoro (E)-4-bromo-3-methylbut-2-enoate (CID 142596772) is fluoro (E)-4-bromo-3-methylbut-2-enoate.
What is the SMILES notation for fluoro (E)-4-bromo-3-methylbut-2-enoate?
The canonical SMILES for fluoro (E)-4-bromo-3-methylbut-2-enoate is C/C(=C\C(=O)OF)CBr.
What is the InChIKey of fluoro (E)-4-bromo-3-methylbut-2-enoate?
The InChIKey is OIOOOAXBBSOPAZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C5H6BrFO2/c1-4(3-6)2-5(8)9-7/h2H,3H2,1H3/b4-2+.
What are the key properties of fluoro (E)-4-bromo-3-methylbut-2-enoate?
fluoro (E)-4-bromo-3-methylbut-2-enoate has a molecular weight of 197.00 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro (E)-4-bromo-3-methylbut-2-enoate is sourced from PubChem (CID 142596772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).