2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C13H15F3N4O — CID 89006177

IUPAC2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)(C)c1nnc(CC(C#N)(C#N)CCC(F)(F)F)o1
InChIInChI=1S/C13H15F3N4O/c1-11(2,3)10-20-19-9(21-10)6-12(7-17,8-18)4-5-13(14,15)16/h4-6H2,1-3H3
InChIKeyHMDVMEVSESDHQJ-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.29
Rot. Bonds4

About 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 89006177) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID89006177
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)(C)c1nnc(CC(C#N)(C#N)CCC(F)(F)F)o1
InChIInChI=1S/C13H15F3N4O/c1-11(2,3)10-20-19-9(21-10)6-12(7-17,8-18)4-5-13(14,15)16/h4-6H2,1-3H3
InChIKeyHMDVMEVSESDHQJ-UHFFFAOYSA-N
XLogP3.29
TPSA86.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 89006177) is 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CC(C)(C)c1nnc(CC(C#N)(C#N)CCC(F)(F)F)o1.
What is the InChIKey of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is HMDVMEVSESDHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c1-11(2,3)10-20-19-9(21-10)6-12(7-17,8-18)4-5-13(14,15)16/h4-6H2,1-3H3.
What are the key properties of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 300.28 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 89006177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).