ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanoate

C12H13ClF3NO2 — CID 68845802

IUPACethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanoate
SMILESCCOC(=O)CCCc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H13ClF3NO2/c1-2-19-11(18)5-3-4-10-9(13)6-8(7-17-10)12(14,15)16/h6-7H,2-5H2,1H3
InChIKeyVMLBUOJHBXAOFP-UHFFFAOYSA-N
MW295.69 g/mol
LogP3.64
Rot. Bonds5

About ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanoate

ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanoate (PubChem CID 68845802) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanoate
PubChem CID68845802
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Nameethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanoate
SMILESCCOC(=O)CCCc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H13ClF3NO2/c1-2-19-11(18)5-3-4-10-9(13)6-8(7-17-10)12(14,15)16/h6-7H,2-5H2,1H3
InChIKeyVMLBUOJHBXAOFP-UHFFFAOYSA-N
XLogP3.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanoate?
The IUPAC name of ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanoate (CID 68845802) is ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanoate.
What is the SMILES notation for ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanoate?
The canonical SMILES for ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanoate is CCOC(=O)CCCc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanoate?
The InChIKey is VMLBUOJHBXAOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-2-19-11(18)5-3-4-10-9(13)6-8(7-17-10)12(14,15)16/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanoate?
ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanoate has a molecular weight of 295.69 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanoate is sourced from PubChem (CID 68845802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).