2-cyclobutyl-2-isocyano-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone

C11H9F3N2OS — CID 176762819

IUPAC2-cyclobutyl-2-isocyano-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
SMILES[C-]#[N+]C(C(=O)c1cnc(C(F)(F)F)s1)C1CCC1
InChIInChI=1S/C11H9F3N2OS/c1-15-8(6-3-2-4-6)9(17)7-5-16-10(18-7)11(12,13)14/h5-6,8H,2-4H2
InChIKeyJENLBRVUTAMIIK-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.43
Rot. Bonds3

About 2-cyclobutyl-2-isocyano-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone

2-cyclobutyl-2-isocyano-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 176762819) has the molecular formula C11H9F3N2OS and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-cyclobutyl-2-isocyano-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2-cyclobutyl-2-isocyano-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
PubChem CID176762819
Molecular FormulaC11H9F3N2OS
Molecular Weight274.27 g/mol
Exact Mass274.04
IUPAC Name2-cyclobutyl-2-isocyano-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
SMILES[C-]#[N+]C(C(=O)c1cnc(C(F)(F)F)s1)C1CCC1
InChIInChI=1S/C11H9F3N2OS/c1-15-8(6-3-2-4-6)9(17)7-5-16-10(18-7)11(12,13)14/h5-6,8H,2-4H2
InChIKeyJENLBRVUTAMIIK-UHFFFAOYSA-N
XLogP3.43
TPSA34.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106782432
2-Cyclobutyl-3-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanenitrile
CID 169169382
3-Methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782430
Cyclohexyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 106782437
1-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782438
Cyclopropyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 106782439
Cyclopentyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 106782444
4-Methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-1-one
CID 106782453
(4-Methylcyclohexyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 106782461
2-Methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782491
3,3-Dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782493
Cyclobutyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 106782505

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-2-isocyano-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2-cyclobutyl-2-isocyano-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (CID 176762819) is 2-cyclobutyl-2-isocyano-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2-cyclobutyl-2-isocyano-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2-cyclobutyl-2-isocyano-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is [C-]#[N+]C(C(=O)c1cnc(C(F)(F)F)s1)C1CCC1.
What is the InChIKey of 2-cyclobutyl-2-isocyano-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is JENLBRVUTAMIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS/c1-15-8(6-3-2-4-6)9(17)7-5-16-10(18-7)11(12,13)14/h5-6,8H,2-4H2.
What are the key properties of 2-cyclobutyl-2-isocyano-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
2-cyclobutyl-2-isocyano-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 274.27 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-2-isocyano-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 176762819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).