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

C4H4BrFO2 — CID 139621488

IUPAC1-bromo-2-fluorocyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Br)CC1F
InChIInChI=1S/C4H4BrFO2/c5-4(3(7)8)1-2(4)6/h2H,1H2,(H,7,8)
InChIKeyAQSPJDXIBSYBCY-UHFFFAOYSA-N
MW182.98 g/mol
LogP0.95
Rot. Bonds1

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

1-bromo-2-fluorocyclopropane-1-carboxylic acid (PubChem CID 139621488) has the molecular formula C4H4BrFO2 and a molecular weight of 182.98 g/mol. Its IUPAC name is 1-bromo-2-fluorocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-bromo-2-fluorocyclopropane-1-carboxylic acid
PubChem CID139621488
Molecular FormulaC4H4BrFO2
Molecular Weight182.98 g/mol
Exact Mass181.94
IUPAC Name1-bromo-2-fluorocyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Br)CC1F
InChIInChI=1S/C4H4BrFO2/c5-4(3(7)8)1-2(4)6/h2H,1H2,(H,7,8)
InChIKeyAQSPJDXIBSYBCY-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
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 1-bromo-2-fluorocyclopropane-1-carboxylic acid?
The IUPAC name of 1-bromo-2-fluorocyclopropane-1-carboxylic acid (CID 139621488) is 1-bromo-2-fluorocyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-bromo-2-fluorocyclopropane-1-carboxylic acid?
The canonical SMILES for 1-bromo-2-fluorocyclopropane-1-carboxylic acid is O=C(O)C1(Br)CC1F.
What is the InChIKey of 1-bromo-2-fluorocyclopropane-1-carboxylic acid?
The InChIKey is AQSPJDXIBSYBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrFO2/c5-4(3(7)8)1-2(4)6/h2H,1H2,(H,7,8).
What are the key properties of 1-bromo-2-fluorocyclopropane-1-carboxylic acid?
1-bromo-2-fluorocyclopropane-1-carboxylic acid has a molecular weight of 182.98 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 139621488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).