2-chloro-2,3,3-trifluorocyclobutane-1-carboxylic acid

C5H4ClF3O2 — CID 21407681

IUPAC2-chloro-2,3,3-trifluorocyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(F)(F)C1(F)Cl
InChIInChI=1S/C5H4ClF3O2/c6-5(9)2(3(10)11)1-4(5,7)8/h2H,1H2,(H,10,11)
InChIKeyMLQNCNDTDPPQQE-UHFFFAOYSA-N
MW188.53 g/mol
LogP1.63
Rot. Bonds1

About 2-chloro-2,3,3-trifluorocyclobutane-1-carboxylic acid

2-chloro-2,3,3-trifluorocyclobutane-1-carboxylic acid (PubChem CID 21407681) has the molecular formula C5H4ClF3O2 and a molecular weight of 188.53 g/mol. Its IUPAC name is 2-chloro-2,3,3-trifluorocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-chloro-2,3,3-trifluorocyclobutane-1-carboxylic acid
PubChem CID21407681
Molecular FormulaC5H4ClF3O2
Molecular Weight188.53 g/mol
Exact Mass187.99
IUPAC Name2-chloro-2,3,3-trifluorocyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(F)(F)C1(F)Cl
InChIInChI=1S/C5H4ClF3O2/c6-5(9)2(3(10)11)1-4(5,7)8/h2H,1H2,(H,10,11)
InChIKeyMLQNCNDTDPPQQE-UHFFFAOYSA-N
XLogP1.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.53
LogP ≤ 51.63
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-chloro-2,3,3-trifluorocyclobutane-1-carboxylic acid?
The IUPAC name of 2-chloro-2,3,3-trifluorocyclobutane-1-carboxylic acid (CID 21407681) is 2-chloro-2,3,3-trifluorocyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-chloro-2,3,3-trifluorocyclobutane-1-carboxylic acid?
The canonical SMILES for 2-chloro-2,3,3-trifluorocyclobutane-1-carboxylic acid is O=C(O)C1CC(F)(F)C1(F)Cl.
What is the InChIKey of 2-chloro-2,3,3-trifluorocyclobutane-1-carboxylic acid?
The InChIKey is MLQNCNDTDPPQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3O2/c6-5(9)2(3(10)11)1-4(5,7)8/h2H,1H2,(H,10,11).
What are the key properties of 2-chloro-2,3,3-trifluorocyclobutane-1-carboxylic acid?
2-chloro-2,3,3-trifluorocyclobutane-1-carboxylic acid has a molecular weight of 188.53 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,3,3-trifluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 21407681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).