4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole

C13H12F3NS — CID 107935853

IUPAC4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole
SMILESCCC(C)c1csc(-c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C13H12F3NS/c1-3-7(2)10-6-18-13(17-10)8-4-5-9(14)12(16)11(8)15/h4-7H,3H2,1-2H3
InChIKeyYVDQSLPHLPNDLA-UHFFFAOYSA-N
MW271.31 g/mol
LogP4.74
Rot. Bonds3

About 4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole

4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole (PubChem CID 107935853) has the molecular formula C13H12F3NS and a molecular weight of 271.31 g/mol. Its IUPAC name is 4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole
PubChem CID107935853
Molecular FormulaC13H12F3NS
Molecular Weight271.31 g/mol
Exact Mass271.06
IUPAC Name4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole
SMILESCCC(C)c1csc(-c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C13H12F3NS/c1-3-7(2)10-6-18-13(17-10)8-4-5-9(14)12(16)11(8)15/h4-7H,3H2,1-2H3
InChIKeyYVDQSLPHLPNDLA-UHFFFAOYSA-N
XLogP4.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole?
The IUPAC name of 4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole (CID 107935853) is 4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole.
What is the SMILES notation for 4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole?
The canonical SMILES for 4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole is CCC(C)c1csc(-c2ccc(F)c(F)c2F)n1.
What is the InChIKey of 4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole?
The InChIKey is YVDQSLPHLPNDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NS/c1-3-7(2)10-6-18-13(17-10)8-4-5-9(14)12(16)11(8)15/h4-7H,3H2,1-2H3.
What are the key properties of 4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole?
4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole has a molecular weight of 271.31 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole is sourced from PubChem (CID 107935853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).