2-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]propyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C13H11F6N3O — CID 89006244

IUPAC2-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]propyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCCC(c1cc(C(F)(F)F)on1)C(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C13H11F6N3O/c1-2-8(9-5-10(23-22-9)13(17,18)19)11(6-20,7-21)3-4-12(14,15)16/h5,8H,2-4H2,1H3
InChIKeyGNKBQTLAANNJDD-UHFFFAOYSA-N
MW339.24 g/mol
LogP4.56
Rot. Bonds5

About 2-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]propyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]propyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 89006244) has the molecular formula C13H11F6N3O and a molecular weight of 339.24 g/mol. Its IUPAC name is 2-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]propyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]propyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID89006244
Molecular FormulaC13H11F6N3O
Molecular Weight339.24 g/mol
Exact Mass339.08
IUPAC Name2-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]propyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCCC(c1cc(C(F)(F)F)on1)C(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C13H11F6N3O/c1-2-8(9-5-10(23-22-9)13(17,18)19)11(6-20,7-21)3-4-12(14,15)16/h5,8H,2-4H2,1H3
InChIKeyGNKBQTLAANNJDD-UHFFFAOYSA-N
XLogP4.56
TPSA73.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]propyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]propyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 89006244) is 2-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]propyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]propyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]propyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CCC(c1cc(C(F)(F)F)on1)C(C#N)(C#N)CCC(F)(F)F.
What is the InChIKey of 2-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]propyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is GNKBQTLAANNJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6N3O/c1-2-8(9-5-10(23-22-9)13(17,18)19)11(6-20,7-21)3-4-12(14,15)16/h5,8H,2-4H2,1H3.
What are the key properties of 2-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]propyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]propyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 339.24 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]propyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 89006244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).