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

C13H13ClF3NO3 — CID 2466660

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO3/c1-2-3-12(20)21-7-11(19)18-8-4-5-10(14)9(6-8)13(15,16)17/h4-6H,2-3,7H2,1H3,(H,18,19)
InChIKeyXKOZEYDPYQKLMP-UHFFFAOYSA-N
MW323.70 g/mol
LogP3.64
Rot. Bonds5

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

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] butanoate (PubChem CID 2466660) has the molecular formula C13H13ClF3NO3 and a molecular weight of 323.70 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] butanoate
PubChem CID2466660
Molecular FormulaC13H13ClF3NO3
Molecular Weight323.70 g/mol
Exact Mass323.05
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO3/c1-2-3-12(20)21-7-11(19)18-8-4-5-10(14)9(6-8)13(15,16)17/h4-6H,2-3,7H2,1H3,(H,18,19)
InChIKeyXKOZEYDPYQKLMP-UHFFFAOYSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
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] butanoate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] butanoate (CID 2466660) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] butanoate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] butanoate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] butanoate?
The InChIKey is XKOZEYDPYQKLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO3/c1-2-3-12(20)21-7-11(19)18-8-4-5-10(14)9(6-8)13(15,16)17/h4-6H,2-3,7H2,1H3,(H,18,19).
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] butanoate?
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] butanoate has a molecular weight of 323.70 g/mol, XLogP of 3.64, 5 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] butanoate is sourced from PubChem (CID 2466660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).