3-(bromomethyl)-3-fluorocyclobutane-1-carboxylic acid

C6H8BrFO2 — CID 131024071

IUPAC3-(bromomethyl)-3-fluorocyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(F)(CBr)C1
InChIInChI=1S/C6H8BrFO2/c7-3-6(8)1-4(2-6)5(9)10/h4H,1-3H2,(H,9,10)
InChIKeyYFFYQDGJJSEDDF-UHFFFAOYSA-N
MW211.03 g/mol
LogP1.58
Rot. Bonds2

About 3-(bromomethyl)-3-fluorocyclobutane-1-carboxylic acid

3-(bromomethyl)-3-fluorocyclobutane-1-carboxylic acid (PubChem CID 131024071) has the molecular formula C6H8BrFO2 and a molecular weight of 211.03 g/mol. Its IUPAC name is 3-(bromomethyl)-3-fluorocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(bromomethyl)-3-fluorocyclobutane-1-carboxylic acid
PubChem CID131024071
Molecular FormulaC6H8BrFO2
Molecular Weight211.03 g/mol
Exact Mass209.97
IUPAC Name3-(bromomethyl)-3-fluorocyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(F)(CBr)C1
InChIInChI=1S/C6H8BrFO2/c7-3-6(8)1-4(2-6)5(9)10/h4H,1-3H2,(H,9,10)
InChIKeyYFFYQDGJJSEDDF-UHFFFAOYSA-N
XLogP1.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.03
LogP ≤ 51.58
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 3-(bromomethyl)-3-fluorocyclobutane-1-carboxylic acid?
The IUPAC name of 3-(bromomethyl)-3-fluorocyclobutane-1-carboxylic acid (CID 131024071) is 3-(bromomethyl)-3-fluorocyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(bromomethyl)-3-fluorocyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(bromomethyl)-3-fluorocyclobutane-1-carboxylic acid is O=C(O)C1CC(F)(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-3-fluorocyclobutane-1-carboxylic acid?
The InChIKey is YFFYQDGJJSEDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrFO2/c7-3-6(8)1-4(2-6)5(9)10/h4H,1-3H2,(H,9,10).
What are the key properties of 3-(bromomethyl)-3-fluorocyclobutane-1-carboxylic acid?
3-(bromomethyl)-3-fluorocyclobutane-1-carboxylic acid has a molecular weight of 211.03 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-fluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 131024071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).