tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]acetate

C12H14F3NO2 — CID 118982159

IUPACtert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H14F3NO2/c1-11(2,3)18-10(17)6-8-4-5-9(16-7-8)12(13,14)15/h4-5,7H,6H2,1-3H3
InChIKeyJWGMBCWYYRSNCA-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.98
Rot. Bonds2

About tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]acetate

tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]acetate (PubChem CID 118982159) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]acetate
PubChem CID118982159
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Nametert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H14F3NO2/c1-11(2,3)18-10(17)6-8-4-5-9(16-7-8)12(13,14)15/h4-5,7H,6H2,1-3H3
InChIKeyJWGMBCWYYRSNCA-UHFFFAOYSA-N
XLogP2.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]acetate (CID 118982159) is tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]acetate is CC(C)(C)OC(=O)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]acetate?
The InChIKey is JWGMBCWYYRSNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-11(2,3)18-10(17)6-8-4-5-9(16-7-8)12(13,14)15/h4-5,7H,6H2,1-3H3.
What are the key properties of tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]acetate?
tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]acetate has a molecular weight of 261.24 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 118982159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).