5-tert-butyl-3-(6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one

C11H12FN3O2 — CID 68856325

IUPAC5-tert-butyl-3-(6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)c1nn(-c2cccc(F)n2)c(=O)o1
InChIInChI=1S/C11H12FN3O2/c1-11(2,3)9-14-15(10(16)17-9)8-6-4-5-7(12)13-8/h4-6H,1-3H3
InChIKeySJNCZVHWFNHFBG-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.66
Rot. Bonds1

About 5-tert-butyl-3-(6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one

5-tert-butyl-3-(6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one (PubChem CID 68856325) has the molecular formula C11H12FN3O2 and a molecular weight of 237.23 g/mol. Its IUPAC name is 5-tert-butyl-3-(6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-tert-butyl-3-(6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one
PubChem CID68856325
Molecular FormulaC11H12FN3O2
Molecular Weight237.23 g/mol
Exact Mass237.09
IUPAC Name5-tert-butyl-3-(6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)c1nn(-c2cccc(F)n2)c(=O)o1
InChIInChI=1S/C11H12FN3O2/c1-11(2,3)9-14-15(10(16)17-9)8-6-4-5-7(12)13-8/h4-6H,1-3H3
InChIKeySJNCZVHWFNHFBG-UHFFFAOYSA-N
XLogP1.66
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2(3H)-one
CID 2727215
5-isopropyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2(3H)-one
CID 2727216
tert-Butyl (6-aminopyridin-2-yl)carbamate
CID 45092083
5-Isopropyl-3-[5-(trifluoromethyl)pyridin-2-yl]-1,3,4-oxadiazol-2(3H)-one
CID 611904
5-Methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one
CID 2727163
Ethyl (6-fluoro-3-iodopyridin-2-yl)carbamate
CID 58172458
ethyl N-methyl-N-(4-methyl-5-oxo-1-pyridin-2-yl-1,2,4-triazol-3-yl)carbamate
CID 335801
5-Propan-2-yl-3-[3-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one
CID 2727194
5-Propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one
CID 2727261
5-Tert-butyl-3-(3,5-dichloro-6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one
CID 12460543
(6-Fluoropyridin-2-yl)-carbamic acid ethyl ester
CID 45119575
N,N-di-Boc-6-fluoropyridine-2-amine
CID 58402559

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-tert-butyl-3-(6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one (CID 68856325) is 5-tert-butyl-3-(6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-tert-butyl-3-(6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-tert-butyl-3-(6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one is CC(C)(C)c1nn(-c2cccc(F)n2)c(=O)o1.
What is the InChIKey of 5-tert-butyl-3-(6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one?
The InChIKey is SJNCZVHWFNHFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2/c1-11(2,3)9-14-15(10(16)17-9)8-6-4-5-7(12)13-8/h4-6H,1-3H3.
What are the key properties of 5-tert-butyl-3-(6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one?
5-tert-butyl-3-(6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one has a molecular weight of 237.23 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 68856325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).