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

C17H19F3N2O3 — CID 55553491

IUPAC1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate
SMILESCC(OC(=O)Cc1ccc(C(F)(F)F)cc1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C17H19F3N2O3/c1-10(14-21-15(22-25-14)16(2,3)4)24-13(23)9-11-5-7-12(8-6-11)17(18,19)20/h5-8,10H,9H2,1-4H3
InChIKeyVTNWMIGRMMYQGB-UHFFFAOYSA-N
MW356.34 g/mol
LogP4.23
Rot. Bonds4

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

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 55553491) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID55553491
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate
SMILESCC(OC(=O)Cc1ccc(C(F)(F)F)cc1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C17H19F3N2O3/c1-10(14-21-15(22-25-14)16(2,3)4)24-13(23)9-11-5-7-12(8-6-11)17(18,19)20/h5-8,10H,9H2,1-4H3
InChIKeyVTNWMIGRMMYQGB-UHFFFAOYSA-N
XLogP4.23
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate (CID 55553491) is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate is CC(OC(=O)Cc1ccc(C(F)(F)F)cc1)c1nc(C(C)(C)C)no1.
What is the InChIKey of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is VTNWMIGRMMYQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-10(14-21-15(22-25-14)16(2,3)4)24-13(23)9-11-5-7-12(8-6-11)17(18,19)20/h5-8,10H,9H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate?
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 356.34 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 55553491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).