1-[5-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one

C7H6F3NOS — CID 174547818

IUPAC1-[5-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one
SMILESCCC(=O)c1ncsc1C(F)(F)F
InChIInChI=1S/C7H6F3NOS/c1-2-4(12)5-6(7(8,9)10)13-3-11-5/h3H,2H2,1H3
InChIKeySPQKOXXETJVBAX-UHFFFAOYSA-N
MW209.19 g/mol
LogP2.75
Rot. Bonds2

About 1-[5-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one

1-[5-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one (PubChem CID 174547818) has the molecular formula C7H6F3NOS and a molecular weight of 209.19 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one
PubChem CID174547818
Molecular FormulaC7H6F3NOS
Molecular Weight209.19 g/mol
Exact Mass209.01
IUPAC Name1-[5-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one
SMILESCCC(=O)c1ncsc1C(F)(F)F
InChIInChI=1S/C7H6F3NOS/c1-2-4(12)5-6(7(8,9)10)13-3-11-5/h3H,2H2,1H3
InChIKeySPQKOXXETJVBAX-UHFFFAOYSA-N
XLogP2.75
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one?
The IUPAC name of 1-[5-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one (CID 174547818) is 1-[5-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[5-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one?
The canonical SMILES for 1-[5-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one is CCC(=O)c1ncsc1C(F)(F)F.
What is the InChIKey of 1-[5-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one?
The InChIKey is SPQKOXXETJVBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NOS/c1-2-4(12)5-6(7(8,9)10)13-3-11-5/h3H,2H2,1H3.
What are the key properties of 1-[5-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one?
1-[5-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one has a molecular weight of 209.19 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one is sourced from PubChem (CID 174547818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).