4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile

C13H11F2N3O2 — CID 14699629

IUPAC4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile
SMILESCC(C)(C)c1nn(-c2cc(F)c(C#N)cc2F)c(=O)o1
InChIInChI=1S/C13H11F2N3O2/c1-13(2,3)11-17-18(12(19)20-11)10-5-8(14)7(6-16)4-9(10)15/h4-5H,1-3H3
InChIKeyGWSWLXRCPPSMRQ-UHFFFAOYSA-N
MW279.25 g/mol
LogP2.27
Rot. Bonds1

About 4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile

4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile (PubChem CID 14699629) has the molecular formula C13H11F2N3O2 and a molecular weight of 279.25 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile
PubChem CID14699629
Molecular FormulaC13H11F2N3O2
Molecular Weight279.25 g/mol
Exact Mass279.08
IUPAC Name4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile
SMILESCC(C)(C)c1nn(-c2cc(F)c(C#N)cc2F)c(=O)o1
InChIInChI=1S/C13H11F2N3O2/c1-13(2,3)11-17-18(12(19)20-11)10-5-8(14)7(6-16)4-9(10)15/h4-5H,1-3H3
InChIKeyGWSWLXRCPPSMRQ-UHFFFAOYSA-N
XLogP2.27
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile?
The IUPAC name of 4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile (CID 14699629) is 4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile?
The canonical SMILES for 4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile is CC(C)(C)c1nn(-c2cc(F)c(C#N)cc2F)c(=O)o1.
What is the InChIKey of 4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile?
The InChIKey is GWSWLXRCPPSMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2/c1-13(2,3)11-17-18(12(19)20-11)10-5-8(14)7(6-16)4-9(10)15/h4-5H,1-3H3.
What are the key properties of 4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile?
4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile has a molecular weight of 279.25 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile is sourced from PubChem (CID 14699629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).