(Z)-4-bromo-2-fluorobut-2-enoic acid

C4H4BrFO2 — CID 19866003

IUPAC(Z)-4-bromo-2-fluorobut-2-enoic acid
SMILESO=C(O)/C(F)=C/CBr
InChIInChI=1S/C4H4BrFO2/c5-2-1-3(6)4(7)8/h1H,2H2,(H,7,8)/b3-1-
InChIKeyQUPNYOKBNODHSH-IWQZZHSRSA-N
MW182.98 g/mol
LogP1.32
Rot. Bonds2

About (Z)-4-bromo-2-fluorobut-2-enoic acid

(Z)-4-bromo-2-fluorobut-2-enoic acid (PubChem CID 19866003) has the molecular formula C4H4BrFO2 and a molecular weight of 182.98 g/mol. Its IUPAC name is (Z)-4-bromo-2-fluorobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-bromo-2-fluorobut-2-enoic acid
PubChem CID19866003
Molecular FormulaC4H4BrFO2
Molecular Weight182.98 g/mol
Exact Mass181.94
IUPAC Name(Z)-4-bromo-2-fluorobut-2-enoic acid
SMILESO=C(O)/C(F)=C/CBr
InChIInChI=1S/C4H4BrFO2/c5-2-1-3(6)4(7)8/h1H,2H2,(H,7,8)/b3-1-
InChIKeyQUPNYOKBNODHSH-IWQZZHSRSA-N
XLogP1.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.98
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-bromo-2-fluorobut-2-enoic acid?
The IUPAC name of (Z)-4-bromo-2-fluorobut-2-enoic acid (CID 19866003) is (Z)-4-bromo-2-fluorobut-2-enoic acid.
What is the SMILES notation for (Z)-4-bromo-2-fluorobut-2-enoic acid?
The canonical SMILES for (Z)-4-bromo-2-fluorobut-2-enoic acid is O=C(O)/C(F)=C/CBr.
What is the InChIKey of (Z)-4-bromo-2-fluorobut-2-enoic acid?
The InChIKey is QUPNYOKBNODHSH-IWQZZHSRSA-N. The full InChI is InChI=1S/C4H4BrFO2/c5-2-1-3(6)4(7)8/h1H,2H2,(H,7,8)/b3-1-.
What are the key properties of (Z)-4-bromo-2-fluorobut-2-enoic acid?
(Z)-4-bromo-2-fluorobut-2-enoic acid has a molecular weight of 182.98 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-bromo-2-fluorobut-2-enoic acid is sourced from PubChem (CID 19866003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).