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

C11H10F3N3O2 — CID 89006358

IUPAC2-[(3-methoxy-1,2-oxazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCOc1cc(CC(C#N)(C#N)CCC(F)(F)F)on1
InChIInChI=1S/C11H10F3N3O2/c1-18-9-4-8(19-17-9)5-10(6-15,7-16)2-3-11(12,13)14/h4H,2-3,5H2,1H3
InChIKeyMPMGZBCEGJTIHD-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.60
Rot. Bonds5

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

2-[(3-methoxy-1,2-oxazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 89006358) has the molecular formula C11H10F3N3O2 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-[(3-methoxy-1,2-oxazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(3-methoxy-1,2-oxazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID89006358
Molecular FormulaC11H10F3N3O2
Molecular Weight273.21 g/mol
Exact Mass273.07
IUPAC Name2-[(3-methoxy-1,2-oxazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCOc1cc(CC(C#N)(C#N)CCC(F)(F)F)on1
InChIInChI=1S/C11H10F3N3O2/c1-18-9-4-8(19-17-9)5-10(6-15,7-16)2-3-11(12,13)14/h4H,2-3,5H2,1H3
InChIKeyMPMGZBCEGJTIHD-UHFFFAOYSA-N
XLogP2.60
TPSA82.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-1,2-oxazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(3-methoxy-1,2-oxazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 89006358) is 2-[(3-methoxy-1,2-oxazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(3-methoxy-1,2-oxazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(3-methoxy-1,2-oxazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is COc1cc(CC(C#N)(C#N)CCC(F)(F)F)on1.
What is the InChIKey of 2-[(3-methoxy-1,2-oxazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is MPMGZBCEGJTIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2/c1-18-9-4-8(19-17-9)5-10(6-15,7-16)2-3-11(12,13)14/h4H,2-3,5H2,1H3.
What are the key properties of 2-[(3-methoxy-1,2-oxazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(3-methoxy-1,2-oxazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 273.21 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-1,2-oxazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 89006358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).