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

C12H14F3NO2 — CID 68846206

IUPACethyl 4-[5-(trifluoromethyl)-2-pyridinyl]butanoate
SMILESCCOC(=O)CCCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H14F3NO2/c1-2-18-11(17)5-3-4-10-7-6-9(8-16-10)12(13,14)15/h6-8H,2-5H2,1H3
InChIKeyAFMNALMEPJRKLG-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.99
Rot. Bonds5

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

ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]butanoate (PubChem CID 68846206) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-(trifluoromethyl)-2-pyridinyl]butanoate
PubChem CID68846206
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Nameethyl 4-[5-(trifluoromethyl)-2-pyridinyl]butanoate
SMILESCCOC(=O)CCCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H14F3NO2/c1-2-18-11(17)5-3-4-10-7-6-9(8-16-10)12(13,14)15/h6-8H,2-5H2,1H3
InChIKeyAFMNALMEPJRKLG-UHFFFAOYSA-N
XLogP2.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]butanoate?
The IUPAC name of ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]butanoate (CID 68846206) is ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]butanoate.
What is the SMILES notation for ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]butanoate?
The canonical SMILES for ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]butanoate is CCOC(=O)CCCc1ccc(C(F)(F)F)cn1.
What is the InChIKey of ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]butanoate?
The InChIKey is AFMNALMEPJRKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-2-18-11(17)5-3-4-10-7-6-9(8-16-10)12(13,14)15/h6-8H,2-5H2,1H3.
What are the key properties of ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]butanoate?
ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]butanoate has a molecular weight of 261.24 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]butanoate is sourced from PubChem (CID 68846206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).