tert-butyl 2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]acetate

C13H13F3N2O2 — CID 22110103

IUPACtert-butyl 2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)C(C#N)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H13F3N2O2/c1-12(2,3)20-11(19)9(6-17)10-5-4-8(7-18-10)13(14,15)16/h4-5,7,9H,1-3H3
InChIKeyPPJYSQRSSZPSIY-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl 2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]acetate

tert-butyl 2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]acetate (PubChem CID 22110103) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]acetate
PubChem CID22110103
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Nametert-butyl 2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)C(C#N)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H13F3N2O2/c1-12(2,3)20-11(19)9(6-17)10-5-4-8(7-18-10)13(14,15)16/h4-5,7,9H,1-3H3
InChIKeyPPJYSQRSSZPSIY-UHFFFAOYSA-N
XLogP3.05
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]acetate (CID 22110103) is tert-butyl 2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]acetate is CC(C)(C)OC(=O)C(C#N)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of tert-butyl 2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]acetate?
The InChIKey is PPJYSQRSSZPSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-12(2,3)20-11(19)9(6-17)10-5-4-8(7-18-10)13(14,15)16/h4-5,7,9H,1-3H3.
What are the key properties of tert-butyl 2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]acetate?
tert-butyl 2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]acetate has a molecular weight of 286.25 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 22110103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).