2-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C11H10F3N3O2 — CID 87571330

IUPAC2-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cc1cc(CO)on1
InChIInChI=1S/C11H10F3N3O2/c12-11(13,14)2-1-10(6-15,7-16)4-8-3-9(5-18)19-17-8/h3,18H,1-2,4-5H2
InChIKeyASIFVQGIMQDFIH-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.09
Rot. Bonds5

About 2-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 87571330) has the molecular formula C11H10F3N3O2 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID87571330
Molecular FormulaC11H10F3N3O2
Molecular Weight273.21 g/mol
Exact Mass273.07
IUPAC Name2-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cc1cc(CO)on1
InChIInChI=1S/C11H10F3N3O2/c12-11(13,14)2-1-10(6-15,7-16)4-8-3-9(5-18)19-17-8/h3,18H,1-2,4-5H2
InChIKeyASIFVQGIMQDFIH-UHFFFAOYSA-N
XLogP2.09
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 87571330) is 2-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)Cc1cc(CO)on1.
What is the InChIKey of 2-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is ASIFVQGIMQDFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2/c12-11(13,14)2-1-10(6-15,7-16)4-8-3-9(5-18)19-17-8/h3,18H,1-2,4-5H2.
What are the key properties of 2-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 273.21 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 87571330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).