1-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone

C7H6F3NOS — CID 22106689

IUPAC1-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone
SMILESCc1nc(C(=O)C(F)(F)F)sc1C
InChIInChI=1S/C7H6F3NOS/c1-3-4(2)13-6(11-3)5(12)7(8,9)10/h1-2H3
InChIKeyWHQBIXOBRIVCMJ-UHFFFAOYSA-N
MW209.19 g/mol
LogP2.50
Rot. Bonds1

About 1-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone

1-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone (PubChem CID 22106689) has the molecular formula C7H6F3NOS and a molecular weight of 209.19 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone
PubChem CID22106689
Molecular FormulaC7H6F3NOS
Molecular Weight209.19 g/mol
Exact Mass209.01
IUPAC Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone
SMILESCc1nc(C(=O)C(F)(F)F)sc1C
InChIInChI=1S/C7H6F3NOS/c1-3-4(2)13-6(11-3)5(12)7(8,9)10/h1-2H3
InChIKeyWHQBIXOBRIVCMJ-UHFFFAOYSA-N
XLogP2.50
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone (CID 22106689) is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone is Cc1nc(C(=O)C(F)(F)F)sc1C.
What is the InChIKey of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is WHQBIXOBRIVCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NOS/c1-3-4(2)13-6(11-3)5(12)7(8,9)10/h1-2H3.
What are the key properties of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone?
1-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 209.19 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 22106689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).