[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] cyclobutanecarboxylate

C14H13ClF3NO3 — CID 2434485

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H13ClF3NO3/c15-11-5-4-9(6-10(11)14(16,17)18)19-12(20)7-22-13(21)8-2-1-3-8/h4-6,8H,1-3,7H2,(H,19,20)
InChIKeyFQSNTVJKOFAHAS-UHFFFAOYSA-N
MW335.71 g/mol
LogP3.64
Rot. Bonds4

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

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 2434485) has the molecular formula C14H13ClF3NO3 and a molecular weight of 335.71 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
PubChem CID2434485
Molecular FormulaC14H13ClF3NO3
Molecular Weight335.71 g/mol
Exact Mass335.05
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H13ClF3NO3/c15-11-5-4-9(6-10(11)14(16,17)18)19-12(20)7-22-13(21)8-2-1-3-8/h4-6,8H,1-3,7H2,(H,19,20)
InChIKeyFQSNTVJKOFAHAS-UHFFFAOYSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.71
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] cyclobutanecarboxylate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] cyclobutanecarboxylate (CID 2434485) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] cyclobutanecarboxylate is O=C(COC(=O)C1CCC1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is FQSNTVJKOFAHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NO3/c15-11-5-4-9(6-10(11)14(16,17)18)19-12(20)7-22-13(21)8-2-1-3-8/h4-6,8H,1-3,7H2,(H,19,20).
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] cyclobutanecarboxylate?
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 335.71 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] cyclobutanecarboxylate is sourced from PubChem (CID 2434485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).