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

C11H10F3N3S — CID 89006225

IUPAC2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCc1ncc(CC(C#N)(C#N)CCC(F)(F)F)s1
InChIInChI=1S/C11H10F3N3S/c1-8-17-5-9(18-8)4-10(6-15,7-16)2-3-11(12,13)14/h5H,2-4H2,1H3
InChIKeyOWLLTYXTHVSMIJ-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.37
Rot. Bonds4

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

2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 89006225) has the molecular formula C11H10F3N3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID89006225
Molecular FormulaC11H10F3N3S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCc1ncc(CC(C#N)(C#N)CCC(F)(F)F)s1
InChIInChI=1S/C11H10F3N3S/c1-8-17-5-9(18-8)4-10(6-15,7-16)2-3-11(12,13)14/h5H,2-4H2,1H3
InChIKeyOWLLTYXTHVSMIJ-UHFFFAOYSA-N
XLogP3.37
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 89006225) is 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is Cc1ncc(CC(C#N)(C#N)CCC(F)(F)F)s1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is OWLLTYXTHVSMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3S/c1-8-17-5-9(18-8)4-10(6-15,7-16)2-3-11(12,13)14/h5H,2-4H2,1H3.
What are the key properties of 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 273.28 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 89006225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).