2-cyclobutyl-3-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanenitrile

C11H9F3N2OS — CID 169169382

IUPAC2-cyclobutyl-3-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanenitrile
SMILESN#CC(C(=O)c1cnc(C(F)(F)F)s1)C1CCC1
InChIInChI=1S/C11H9F3N2OS/c12-11(13,14)10-16-5-8(18-10)9(17)7(4-15)6-2-1-3-6/h5-7H,1-3H2
InChIKeyPGXJIOVZQXXQAA-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.28
Rot. Bonds3

About 2-cyclobutyl-3-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanenitrile

2-cyclobutyl-3-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanenitrile (PubChem CID 169169382) has the molecular formula C11H9F3N2OS and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-cyclobutyl-3-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanenitrile.

Molecular Properties

Compound Name2-cyclobutyl-3-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanenitrile
PubChem CID169169382
Molecular FormulaC11H9F3N2OS
Molecular Weight274.27 g/mol
Exact Mass274.04
IUPAC Name2-cyclobutyl-3-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanenitrile
SMILESN#CC(C(=O)c1cnc(C(F)(F)F)s1)C1CCC1
InChIInChI=1S/C11H9F3N2OS/c12-11(13,14)10-16-5-8(18-10)9(17)7(4-15)6-2-1-3-6/h5-7H,1-3H2
InChIKeyPGXJIOVZQXXQAA-UHFFFAOYSA-N
XLogP3.28
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-3-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanenitrile?
The IUPAC name of 2-cyclobutyl-3-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanenitrile (CID 169169382) is 2-cyclobutyl-3-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanenitrile.
What is the SMILES notation for 2-cyclobutyl-3-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanenitrile?
The canonical SMILES for 2-cyclobutyl-3-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanenitrile is N#CC(C(=O)c1cnc(C(F)(F)F)s1)C1CCC1.
What is the InChIKey of 2-cyclobutyl-3-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanenitrile?
The InChIKey is PGXJIOVZQXXQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS/c12-11(13,14)10-16-5-8(18-10)9(17)7(4-15)6-2-1-3-6/h5-7H,1-3H2.
What are the key properties of 2-cyclobutyl-3-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanenitrile?
2-cyclobutyl-3-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanenitrile has a molecular weight of 274.27 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-3-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanenitrile is sourced from PubChem (CID 169169382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).