1-(2-chloro-6-fluorophenyl)-3-oxocyclobutane-1-carboxylic acid

C11H8ClFO3 — CID 64904824

IUPAC1-(2-chloro-6-fluorophenyl)-3-oxocyclobutane-1-carboxylic acid
SMILESO=C1CC(C(=O)O)(c2c(F)cccc2Cl)C1
InChIInChI=1S/C11H8ClFO3/c12-7-2-1-3-8(13)9(7)11(10(15)16)4-6(14)5-11/h1-3H,4-5H2,(H,15,16)
InChIKeyGLRXCENBVMPDDF-UHFFFAOYSA-N
MW242.63 g/mol
LogP2.16
Rot. Bonds2

About 1-(2-chloro-6-fluorophenyl)-3-oxocyclobutane-1-carboxylic acid

1-(2-chloro-6-fluorophenyl)-3-oxocyclobutane-1-carboxylic acid (PubChem CID 64904824) has the molecular formula C11H8ClFO3 and a molecular weight of 242.63 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-3-oxocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-3-oxocyclobutane-1-carboxylic acid
PubChem CID64904824
Molecular FormulaC11H8ClFO3
Molecular Weight242.63 g/mol
Exact Mass242.01
IUPAC Name1-(2-chloro-6-fluorophenyl)-3-oxocyclobutane-1-carboxylic acid
SMILESO=C1CC(C(=O)O)(c2c(F)cccc2Cl)C1
InChIInChI=1S/C11H8ClFO3/c12-7-2-1-3-8(13)9(7)11(10(15)16)4-6(14)5-11/h1-3H,4-5H2,(H,15,16)
InChIKeyGLRXCENBVMPDDF-UHFFFAOYSA-N
XLogP2.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.63
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-3-oxocyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-3-oxocyclobutane-1-carboxylic acid (CID 64904824) is 1-(2-chloro-6-fluorophenyl)-3-oxocyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-3-oxocyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-3-oxocyclobutane-1-carboxylic acid is O=C1CC(C(=O)O)(c2c(F)cccc2Cl)C1.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-3-oxocyclobutane-1-carboxylic acid?
The InChIKey is GLRXCENBVMPDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFO3/c12-7-2-1-3-8(13)9(7)11(10(15)16)4-6(14)5-11/h1-3H,4-5H2,(H,15,16).
What are the key properties of 1-(2-chloro-6-fluorophenyl)-3-oxocyclobutane-1-carboxylic acid?
1-(2-chloro-6-fluorophenyl)-3-oxocyclobutane-1-carboxylic acid has a molecular weight of 242.63 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-3-oxocyclobutane-1-carboxylic acid is sourced from PubChem (CID 64904824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).