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

C9H8F3NO2S — CID 63752751

IUPAC1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
SMILESCc1nc(C(=O)CC(=O)C(F)(F)F)c(C)s1
InChIInChI=1S/C9H8F3NO2S/c1-4-8(13-5(2)16-4)6(14)3-7(15)9(10,11)12/h3H2,1-2H3
InChIKeyNTRJKMVGFNSOCC-UHFFFAOYSA-N
MW251.23 g/mol
LogP2.46
Rot. Bonds3

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

1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4,4-trifluorobutane-1,3-dione (PubChem CID 63752751) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
PubChem CID63752751
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC Name1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
SMILESCc1nc(C(=O)CC(=O)C(F)(F)F)c(C)s1
InChIInChI=1S/C9H8F3NO2S/c1-4-8(13-5(2)16-4)6(14)3-7(15)9(10,11)12/h3H2,1-2H3
InChIKeyNTRJKMVGFNSOCC-UHFFFAOYSA-N
XLogP2.46
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4,4-trifluorobutane-1,3-dione (CID 63752751) is 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4,4-trifluorobutane-1,3-dione is Cc1nc(C(=O)CC(=O)C(F)(F)F)c(C)s1.
What is the InChIKey of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is NTRJKMVGFNSOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c1-4-8(13-5(2)16-4)6(14)3-7(15)9(10,11)12/h3H2,1-2H3.
What are the key properties of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4,4-trifluorobutane-1,3-dione?
1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 251.23 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 63752751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).