1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate

C16H17F3N2O3 — CID 55544853

IUPAC1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate
SMILESCC(OC(=O)c1ccc(C(F)(F)F)cc1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C16H17F3N2O3/c1-9(12-20-14(21-24-12)15(2,3)4)23-13(22)10-5-7-11(8-6-10)16(17,18)19/h5-9H,1-4H3
InChIKeyJBIFDDFZJNELAG-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.30
Rot. Bonds3

About 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate (PubChem CID 55544853) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate
PubChem CID55544853
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate
SMILESCC(OC(=O)c1ccc(C(F)(F)F)cc1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C16H17F3N2O3/c1-9(12-20-14(21-24-12)15(2,3)4)23-13(22)10-5-7-11(8-6-10)16(17,18)19/h5-9H,1-4H3
InChIKeyJBIFDDFZJNELAG-UHFFFAOYSA-N
XLogP4.30
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate
CID 55553491
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 3,4-dimethoxybenzoate
CID 31437668
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate
CID 55569608
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 31531796
[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 51932454
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate
CID 55999052
[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate
CID 31531901
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-methylpropanoate
CID 55553227
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 5-methylpyrazine-2-carboxylate
CID 31437481
[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 99805544
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-phenylacetate
CID 55553350
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-fluorophenyl)propanoate
CID 55544383

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate?
The IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate (CID 55544853) is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate is CC(OC(=O)c1ccc(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 4-(trifluoromethyl)benzoate?
The InChIKey is JBIFDDFZJNELAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-9(12-20-14(21-24-12)15(2,3)4)23-13(22)10-5-7-11(8-6-10)16(17,18)19/h5-9H,1-4H3.
What are the key properties of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate?
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate has a molecular weight of 342.32 g/mol, XLogP of 4.30, 3 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 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 55544853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).