methyl (Z)-4-bromo-2-fluorobut-2-enoate

C5H6BrFO2 — CID 14043444

IUPACmethyl (Z)-4-bromo-2-fluorobut-2-enoate
SMILESCOC(=O)/C(F)=C/CBr
InChIInChI=1S/C5H6BrFO2/c1-9-5(8)4(7)2-3-6/h2H,3H2,1H3/b4-2-
InChIKeyMAUWHIRAKUKAAO-RQOWECAXSA-N
MW197.00 g/mol
LogP1.41
Rot. Bonds2

About methyl (Z)-4-bromo-2-fluorobut-2-enoate

methyl (Z)-4-bromo-2-fluorobut-2-enoate (PubChem CID 14043444) has the molecular formula C5H6BrFO2 and a molecular weight of 197.00 g/mol. Its IUPAC name is methyl (Z)-4-bromo-2-fluorobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-bromo-2-fluorobut-2-enoate
PubChem CID14043444
Molecular FormulaC5H6BrFO2
Molecular Weight197.00 g/mol
Exact Mass195.95
IUPAC Namemethyl (Z)-4-bromo-2-fluorobut-2-enoate
SMILESCOC(=O)/C(F)=C/CBr
InChIInChI=1S/C5H6BrFO2/c1-9-5(8)4(7)2-3-6/h2H,3H2,1H3/b4-2-
InChIKeyMAUWHIRAKUKAAO-RQOWECAXSA-N
XLogP1.41
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 ≤ 51.41
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 methyl (Z)-4-bromo-2-fluorobut-2-enoate?
The IUPAC name of methyl (Z)-4-bromo-2-fluorobut-2-enoate (CID 14043444) is methyl (Z)-4-bromo-2-fluorobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-bromo-2-fluorobut-2-enoate?
The canonical SMILES for methyl (Z)-4-bromo-2-fluorobut-2-enoate is COC(=O)/C(F)=C/CBr.
What is the InChIKey of methyl (Z)-4-bromo-2-fluorobut-2-enoate?
The InChIKey is MAUWHIRAKUKAAO-RQOWECAXSA-N. The full InChI is InChI=1S/C5H6BrFO2/c1-9-5(8)4(7)2-3-6/h2H,3H2,1H3/b4-2-.
What are the key properties of methyl (Z)-4-bromo-2-fluorobut-2-enoate?
methyl (Z)-4-bromo-2-fluorobut-2-enoate has a molecular weight of 197.00 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-bromo-2-fluorobut-2-enoate is sourced from PubChem (CID 14043444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).