4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one

C9H10F3NOS — CID 106784127

IUPAC4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one
SMILESCC(=O)CC(C)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NOS/c1-5(3-6(2)14)7-4-13-8(15-7)9(10,11)12/h4-5H,3H2,1-2H3
InChIKeyLQHXUALLRJJFCX-UHFFFAOYSA-N
MW237.25 g/mol
LogP3.24
Rot. Bonds3

About 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one

4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one (PubChem CID 106784127) has the molecular formula C9H10F3NOS and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one
PubChem CID106784127
Molecular FormulaC9H10F3NOS
Molecular Weight237.25 g/mol
Exact Mass237.04
IUPAC Name4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one
SMILESCC(=O)CC(C)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NOS/c1-5(3-6(2)14)7-4-13-8(15-7)9(10,11)12/h4-5H,3H2,1-2H3
InChIKeyLQHXUALLRJJFCX-UHFFFAOYSA-N
XLogP3.24
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid
CID 106784489
3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782430
[1-(2-methylpropyl)cyclopentyl]-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanol
CID 106786567
1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butane-1,2-diol
CID 106782928
1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethylhydrazine
CID 106786712
2-propan-2-ylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
CID 106783287
2-butan-2-ylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanol
CID 106782771
3-methylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-ol
CID 106782108
(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanol
CID 106782168
N-methyl-2-propan-2-ylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
CID 106783288
N,2-dimethyl-3-methylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-amine
CID 114222091
N-ethyl-2,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine
CID 106785855

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one?
The IUPAC name of 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one (CID 106784127) is 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one.
What is the SMILES notation for 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one?
The canonical SMILES for 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one is CC(=O)CC(C)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one?
The InChIKey is LQHXUALLRJJFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NOS/c1-5(3-6(2)14)7-4-13-8(15-7)9(10,11)12/h4-5H,3H2,1-2H3.
What are the key properties of 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one?
4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one has a molecular weight of 237.25 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-2-one is sourced from PubChem (CID 106784127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).