2-[(2-tert-butyl-1,3-oxazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C14H16F3N3O — CID 89006385

IUPAC2-[(2-tert-butyl-1,3-oxazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)(C)c1nc(CC(C#N)(C#N)CCC(F)(F)F)co1
InChIInChI=1S/C14H16F3N3O/c1-12(2,3)11-20-10(7-21-11)6-13(8-18,9-19)4-5-14(15,16)17/h7H,4-6H2,1-3H3
InChIKeyPYJBLMGHEBQYEB-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.89
Rot. Bonds4

About 2-[(2-tert-butyl-1,3-oxazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(2-tert-butyl-1,3-oxazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 89006385) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-[(2-tert-butyl-1,3-oxazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(2-tert-butyl-1,3-oxazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID89006385
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name2-[(2-tert-butyl-1,3-oxazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)(C)c1nc(CC(C#N)(C#N)CCC(F)(F)F)co1
InChIInChI=1S/C14H16F3N3O/c1-12(2,3)11-20-10(7-21-11)6-13(8-18,9-19)4-5-14(15,16)17/h7H,4-6H2,1-3H3
InChIKeyPYJBLMGHEBQYEB-UHFFFAOYSA-N
XLogP3.89
TPSA73.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-1,3-oxazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(2-tert-butyl-1,3-oxazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 89006385) is 2-[(2-tert-butyl-1,3-oxazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(2-tert-butyl-1,3-oxazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(2-tert-butyl-1,3-oxazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CC(C)(C)c1nc(CC(C#N)(C#N)CCC(F)(F)F)co1.
What is the InChIKey of 2-[(2-tert-butyl-1,3-oxazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is PYJBLMGHEBQYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-12(2,3)11-20-10(7-21-11)6-13(8-18,9-19)4-5-14(15,16)17/h7H,4-6H2,1-3H3.
What are the key properties of 2-[(2-tert-butyl-1,3-oxazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(2-tert-butyl-1,3-oxazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 299.30 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-1,3-oxazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 89006385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).