1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

C9H10F3NO2S — CID 103146959

IUPAC1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESO=C(CCOCC(F)(F)F)Cc1nccs1
InChIInChI=1S/C9H10F3NO2S/c10-9(11,12)6-15-3-1-7(14)5-8-13-2-4-16-8/h2,4H,1,3,5-6H2
InChIKeyIHOFAKLTZOUFEE-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.22
Rot. Bonds6

About 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 103146959) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID103146959
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESO=C(CCOCC(F)(F)F)Cc1nccs1
InChIInChI=1S/C9H10F3NO2S/c10-9(11,12)6-15-3-1-7(14)5-8-13-2-4-16-8/h2,4H,1,3,5-6H2
InChIKeyIHOFAKLTZOUFEE-UHFFFAOYSA-N
XLogP2.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (CID 103146959) is 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is O=C(CCOCC(F)(F)F)Cc1nccs1.
What is the InChIKey of 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is IHOFAKLTZOUFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c10-9(11,12)6-15-3-1-7(14)5-8-13-2-4-16-8/h2,4H,1,3,5-6H2.
What are the key properties of 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 253.24 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 103146959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).