2-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C12H12F3N3S — CID 89006175

IUPAC2-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCCc1ncc(CC(C#N)(C#N)CCC(F)(F)F)s1
InChIInChI=1S/C12H12F3N3S/c1-2-10-18-6-9(19-10)5-11(7-16,8-17)3-4-12(13,14)15/h6H,2-5H2,1H3
InChIKeyQEKQEWCHJIMRAI-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.62
Rot. Bonds5

About 2-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 89006175) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID89006175
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC Name2-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCCc1ncc(CC(C#N)(C#N)CCC(F)(F)F)s1
InChIInChI=1S/C12H12F3N3S/c1-2-10-18-6-9(19-10)5-11(7-16,8-17)3-4-12(13,14)15/h6H,2-5H2,1H3
InChIKeyQEKQEWCHJIMRAI-UHFFFAOYSA-N
XLogP3.62
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 89006175) is 2-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CCc1ncc(CC(C#N)(C#N)CCC(F)(F)F)s1.
What is the InChIKey of 2-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is QEKQEWCHJIMRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S/c1-2-10-18-6-9(19-10)5-11(7-16,8-17)3-4-12(13,14)15/h6H,2-5H2,1H3.
What are the key properties of 2-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 287.31 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 89006175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).