2-bromo-2-fluorocyclopropane-1-carboxylic acid

C4H4BrFO2 — CID 11412754

IUPAC2-bromo-2-fluorocyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1(F)Br
InChIInChI=1S/C4H4BrFO2/c5-4(6)1-2(4)3(7)8/h2H,1H2,(H,7,8)
InChIKeyVKMJVFKZHRAUSL-UHFFFAOYSA-N
MW182.98 g/mol
LogP1.15
Rot. Bonds1

About 2-bromo-2-fluorocyclopropane-1-carboxylic acid

2-bromo-2-fluorocyclopropane-1-carboxylic acid (PubChem CID 11412754) has the molecular formula C4H4BrFO2 and a molecular weight of 182.98 g/mol. Its IUPAC name is 2-bromo-2-fluorocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-bromo-2-fluorocyclopropane-1-carboxylic acid
PubChem CID11412754
Molecular FormulaC4H4BrFO2
Molecular Weight182.98 g/mol
Exact Mass181.94
IUPAC Name2-bromo-2-fluorocyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1(F)Br
InChIInChI=1S/C4H4BrFO2/c5-4(6)1-2(4)3(7)8/h2H,1H2,(H,7,8)
InChIKeyVKMJVFKZHRAUSL-UHFFFAOYSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.98
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-fluorocyclopropane-1-carboxylic acid?
The IUPAC name of 2-bromo-2-fluorocyclopropane-1-carboxylic acid (CID 11412754) is 2-bromo-2-fluorocyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-bromo-2-fluorocyclopropane-1-carboxylic acid?
The canonical SMILES for 2-bromo-2-fluorocyclopropane-1-carboxylic acid is O=C(O)C1CC1(F)Br.
What is the InChIKey of 2-bromo-2-fluorocyclopropane-1-carboxylic acid?
The InChIKey is VKMJVFKZHRAUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrFO2/c5-4(6)1-2(4)3(7)8/h2H,1H2,(H,7,8).
What are the key properties of 2-bromo-2-fluorocyclopropane-1-carboxylic acid?
2-bromo-2-fluorocyclopropane-1-carboxylic acid has a molecular weight of 182.98 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-fluorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 11412754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).