tert-butyl 2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate

C9H11F3N2O3 — CID 53419962

IUPACtert-butyl 2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1nnc(C(F)(F)F)o1
InChIInChI=1S/C9H11F3N2O3/c1-8(2,3)17-6(15)4-5-13-14-7(16-5)9(10,11)12/h4H2,1-3H3
InChIKeyNYJDXSWZIBCUIH-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.97
Rot. Bonds2

About tert-butyl 2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate

tert-butyl 2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate (PubChem CID 53419962) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is tert-butyl 2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate
PubChem CID53419962
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Nametert-butyl 2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1nnc(C(F)(F)F)o1
InChIInChI=1S/C9H11F3N2O3/c1-8(2,3)17-6(15)4-5-13-14-7(16-5)9(10,11)12/h4H2,1-3H3
InChIKeyNYJDXSWZIBCUIH-UHFFFAOYSA-N
XLogP1.97
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanol
CID 130710201
ethyl 2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)acetate
CID 58747624
1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanone
CID 53402922
lithium 5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxylate
CID 122164286
tert-butyl N-[1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-methylbutan-2-yl]carbamate
CID 91541939
tert-butyl 2-(5-fluoropyrimidin-2-yl)acetate
CID 121231620
tert-butyl N-[[5-[2-(methylamino)-2-oxoethyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 165033228
tert-butyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 47132283
tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]carbamate;[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine;hydrochloride
CID 158390293
tert-butyl 2-[hydroxy(dimethyl)silyl]acetate
CID 173499915
tert-butyl 6-oxo-2-(trifluoromethyl)-1,3-oxazine-4-carboxylate
CID 134892147
tert-butyl 2-(5-hydroxypyrimidin-2-yl)acetate
CID 133062944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate?
The IUPAC name of tert-butyl 2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate (CID 53419962) is tert-butyl 2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate is CC(C)(C)OC(=O)Cc1nnc(C(F)(F)F)o1.
What is the InChIKey of tert-butyl 2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate?
The InChIKey is NYJDXSWZIBCUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-8(2,3)17-6(15)4-5-13-14-7(16-5)9(10,11)12/h4H2,1-3H3.
What are the key properties of tert-butyl 2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate?
tert-butyl 2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate has a molecular weight of 252.19 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate is sourced from PubChem (CID 53419962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).