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

C13H13F4N3O — CID 89006232

IUPAC2-[[5-(2-fluoropropan-2-yl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)(F)c1cc(CC(C#N)(C#N)CCC(F)(F)F)no1
InChIInChI=1S/C13H13F4N3O/c1-11(2,14)10-5-9(20-21-10)6-12(7-18,8-19)3-4-13(15,16)17/h5H,3-4,6H2,1-2H3
InChIKeyQQOLKTYLMOTSCO-UHFFFAOYSA-N
MW303.26 g/mol
LogP3.80
Rot. Bonds5

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

2-[[5-(2-fluoropropan-2-yl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 89006232) has the molecular formula C13H13F4N3O and a molecular weight of 303.26 g/mol. Its IUPAC name is 2-[[5-(2-fluoropropan-2-yl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[[5-(2-fluoropropan-2-yl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID89006232
Molecular FormulaC13H13F4N3O
Molecular Weight303.26 g/mol
Exact Mass303.10
IUPAC Name2-[[5-(2-fluoropropan-2-yl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)(F)c1cc(CC(C#N)(C#N)CCC(F)(F)F)no1
InChIInChI=1S/C13H13F4N3O/c1-11(2,14)10-5-9(20-21-10)6-12(7-18,8-19)3-4-13(15,16)17/h5H,3-4,6H2,1-2H3
InChIKeyQQOLKTYLMOTSCO-UHFFFAOYSA-N
XLogP3.80
TPSA73.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluoropropan-2-yl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[[5-(2-fluoropropan-2-yl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 89006232) is 2-[[5-(2-fluoropropan-2-yl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[[5-(2-fluoropropan-2-yl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[[5-(2-fluoropropan-2-yl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CC(C)(F)c1cc(CC(C#N)(C#N)CCC(F)(F)F)no1.
What is the InChIKey of 2-[[5-(2-fluoropropan-2-yl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is QQOLKTYLMOTSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3O/c1-11(2,14)10-5-9(20-21-10)6-12(7-18,8-19)3-4-13(15,16)17/h5H,3-4,6H2,1-2H3.
What are the key properties of 2-[[5-(2-fluoropropan-2-yl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[[5-(2-fluoropropan-2-yl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 303.26 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluoropropan-2-yl)-1,2-oxazol-3-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 89006232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).