1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

C8H8F3NOS — CID 106782438

IUPAC1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCCCC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3NOS/c1-2-3-5(13)6-4-12-7(14-6)8(9,10)11/h4H,2-3H2,1H3
InChIKeyGFQMAMVVYUAXFF-UHFFFAOYSA-N
MW223.22 g/mol
LogP3.14
Rot. Bonds3

About 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 106782438) has the molecular formula C8H8F3NOS and a molecular weight of 223.22 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID106782438
Molecular FormulaC8H8F3NOS
Molecular Weight223.22 g/mol
Exact Mass223.03
IUPAC Name1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCCCC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3NOS/c1-2-3-5(13)6-4-12-7(14-6)8(9,10)11/h4H,2-3H2,1H3
InChIKeyGFQMAMVVYUAXFF-UHFFFAOYSA-N
XLogP3.14
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (CID 106782438) is 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is CCCC(=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is GFQMAMVVYUAXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NOS/c1-2-3-5(13)6-4-12-7(14-6)8(9,10)11/h4H,2-3H2,1H3.
What are the key properties of 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 223.22 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 106782438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).