4-cyclopropyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]hexanenitrile

C12H14F3N3O — CID 162614083

IUPAC4-cyclopropyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]hexanenitrile
SMILESCCC(CC(C#N)c1nc(C(F)(F)F)no1)C1CC1
InChIInChI=1S/C12H14F3N3O/c1-2-7(8-3-4-8)5-9(6-16)10-17-11(18-19-10)12(13,14)15/h7-9H,2-5H2,1H3
InChIKeyCIYLFPGGLSNWSN-UHFFFAOYSA-N
MW273.26 g/mol
LogP3.52
Rot. Bonds5

About 4-cyclopropyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]hexanenitrile

4-cyclopropyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]hexanenitrile (PubChem CID 162614083) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is 4-cyclopropyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]hexanenitrile.

Molecular Properties

Compound Name4-cyclopropyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]hexanenitrile
PubChem CID162614083
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name4-cyclopropyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]hexanenitrile
SMILESCCC(CC(C#N)c1nc(C(F)(F)F)no1)C1CC1
InChIInChI=1S/C12H14F3N3O/c1-2-7(8-3-4-8)5-9(6-16)10-17-11(18-19-10)12(13,14)15/h7-9H,2-5H2,1H3
InChIKeyCIYLFPGGLSNWSN-UHFFFAOYSA-N
XLogP3.52
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]hexanenitrile?
The IUPAC name of 4-cyclopropyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]hexanenitrile (CID 162614083) is 4-cyclopropyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]hexanenitrile.
What is the SMILES notation for 4-cyclopropyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]hexanenitrile?
The canonical SMILES for 4-cyclopropyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]hexanenitrile is CCC(CC(C#N)c1nc(C(F)(F)F)no1)C1CC1.
What is the InChIKey of 4-cyclopropyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]hexanenitrile?
The InChIKey is CIYLFPGGLSNWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O/c1-2-7(8-3-4-8)5-9(6-16)10-17-11(18-19-10)12(13,14)15/h7-9H,2-5H2,1H3.
What are the key properties of 4-cyclopropyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]hexanenitrile?
4-cyclopropyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]hexanenitrile has a molecular weight of 273.26 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]hexanenitrile is sourced from PubChem (CID 162614083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).