[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] cyclobutanecarboxylate

C13H13ClFNO3 — CID 2432103

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO3/c14-10-6-9(4-5-11(10)15)16-12(17)7-19-13(18)8-2-1-3-8/h4-6,8H,1-3,7H2,(H,16,17)
InChIKeyZLVDCILUGTUBNC-UHFFFAOYSA-N
MW285.70 g/mol
LogP2.76
Rot. Bonds4

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] cyclobutanecarboxylate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 2432103) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] cyclobutanecarboxylate
PubChem CID2432103
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO3/c14-10-6-9(4-5-11(10)15)16-12(17)7-19-13(18)8-2-1-3-8/h4-6,8H,1-3,7H2,(H,16,17)
InChIKeyZLVDCILUGTUBNC-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] cyclobutanecarboxylate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] cyclobutanecarboxylate (CID 2432103) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] cyclobutanecarboxylate is O=C(COC(=O)C1CCC1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is ZLVDCILUGTUBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c14-10-6-9(4-5-11(10)15)16-12(17)7-19-13(18)8-2-1-3-8/h4-6,8H,1-3,7H2,(H,16,17).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] cyclobutanecarboxylate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 285.70 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] cyclobutanecarboxylate is sourced from PubChem (CID 2432103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).