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

C13H16F3NO2 — CID 68841546

IUPACethyl 4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]butanoate
SMILESCCOC(=O)CCCc1ncc(C(F)(F)F)cc1C
InChIInChI=1S/C13H16F3NO2/c1-3-19-12(18)6-4-5-11-9(2)7-10(8-17-11)13(14,15)16/h7-8H,3-6H2,1-2H3
InChIKeyRXLFVBFUWWZZGV-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.29
Rot. Bonds5

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

ethyl 4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]butanoate (PubChem CID 68841546) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is ethyl 4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]butanoate
PubChem CID68841546
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Nameethyl 4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]butanoate
SMILESCCOC(=O)CCCc1ncc(C(F)(F)F)cc1C
InChIInChI=1S/C13H16F3NO2/c1-3-19-12(18)6-4-5-11-9(2)7-10(8-17-11)13(14,15)16/h7-8H,3-6H2,1-2H3
InChIKeyRXLFVBFUWWZZGV-UHFFFAOYSA-N
XLogP3.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]butanoate?
The IUPAC name of ethyl 4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]butanoate (CID 68841546) is ethyl 4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]butanoate.
What is the SMILES notation for ethyl 4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]butanoate?
The canonical SMILES for ethyl 4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]butanoate is CCOC(=O)CCCc1ncc(C(F)(F)F)cc1C.
What is the InChIKey of ethyl 4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]butanoate?
The InChIKey is RXLFVBFUWWZZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-3-19-12(18)6-4-5-11-9(2)7-10(8-17-11)13(14,15)16/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]butanoate?
ethyl 4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]butanoate has a molecular weight of 275.27 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]butanoate is sourced from PubChem (CID 68841546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).