4-(2-bromo-2-fluorocyclopropyl)but-2-enoic acid

C7H8BrFO2 — CID 177342723

IUPAC4-(2-bromo-2-fluorocyclopropyl)but-2-enoic acid
SMILESO=C(O)C=CCC1CC1(F)Br
InChIInChI=1S/C7H8BrFO2/c8-7(9)4-5(7)2-1-3-6(10)11/h1,3,5H,2,4H2,(H,10,11)
InChIKeyFFCWZNDMHUOEGP-UHFFFAOYSA-N
MW223.04 g/mol
LogP2.10
Rot. Bonds3

About 4-(2-bromo-2-fluorocyclopropyl)but-2-enoic acid

4-(2-bromo-2-fluorocyclopropyl)but-2-enoic acid (PubChem CID 177342723) has the molecular formula C7H8BrFO2 and a molecular weight of 223.04 g/mol. Its IUPAC name is 4-(2-bromo-2-fluorocyclopropyl)but-2-enoic acid.

Molecular Properties

Compound Name4-(2-bromo-2-fluorocyclopropyl)but-2-enoic acid
PubChem CID177342723
Molecular FormulaC7H8BrFO2
Molecular Weight223.04 g/mol
Exact Mass221.97
IUPAC Name4-(2-bromo-2-fluorocyclopropyl)but-2-enoic acid
SMILESO=C(O)C=CCC1CC1(F)Br
InChIInChI=1S/C7H8BrFO2/c8-7(9)4-5(7)2-1-3-6(10)11/h1,3,5H,2,4H2,(H,10,11)
InChIKeyFFCWZNDMHUOEGP-UHFFFAOYSA-N
XLogP2.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.04
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-2-fluorocyclopropyl)but-2-enoic acid?
The IUPAC name of 4-(2-bromo-2-fluorocyclopropyl)but-2-enoic acid (CID 177342723) is 4-(2-bromo-2-fluorocyclopropyl)but-2-enoic acid.
What is the SMILES notation for 4-(2-bromo-2-fluorocyclopropyl)but-2-enoic acid?
The canonical SMILES for 4-(2-bromo-2-fluorocyclopropyl)but-2-enoic acid is O=C(O)C=CCC1CC1(F)Br.
What is the InChIKey of 4-(2-bromo-2-fluorocyclopropyl)but-2-enoic acid?
The InChIKey is FFCWZNDMHUOEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrFO2/c8-7(9)4-5(7)2-1-3-6(10)11/h1,3,5H,2,4H2,(H,10,11).
What are the key properties of 4-(2-bromo-2-fluorocyclopropyl)but-2-enoic acid?
4-(2-bromo-2-fluorocyclopropyl)but-2-enoic acid has a molecular weight of 223.04 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-2-fluorocyclopropyl)but-2-enoic acid is sourced from PubChem (CID 177342723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).