1-[3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazol-4-yl]ethanone

C10H13F3N2OS — CID 113328199

IUPAC1-[3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nsc1NCCCC(F)(F)F
InChIInChI=1S/C10H13F3N2OS/c1-6-8(7(2)16)9(17-15-6)14-5-3-4-10(11,12)13/h14H,3-5H2,1-2H3
InChIKeyGMHROGABHDUFAZ-UHFFFAOYSA-N
MW266.29 g/mol
LogP3.41
Rot. Bonds5

About 1-[3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazol-4-yl]ethanone

1-[3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazol-4-yl]ethanone (PubChem CID 113328199) has the molecular formula C10H13F3N2OS and a molecular weight of 266.29 g/mol. Its IUPAC name is 1-[3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazol-4-yl]ethanone
PubChem CID113328199
Molecular FormulaC10H13F3N2OS
Molecular Weight266.29 g/mol
Exact Mass266.07
IUPAC Name1-[3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nsc1NCCCC(F)(F)F
InChIInChI=1S/C10H13F3N2OS/c1-6-8(7(2)16)9(17-15-6)14-5-3-4-10(11,12)13/h14H,3-5H2,1-2H3
InChIKeyGMHROGABHDUFAZ-UHFFFAOYSA-N
XLogP3.41
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
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-[3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazol-4-yl]ethanone?
The IUPAC name of 1-[3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazol-4-yl]ethanone (CID 113328199) is 1-[3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazol-4-yl]ethanone is CC(=O)c1c(C)nsc1NCCCC(F)(F)F.
What is the InChIKey of 1-[3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazol-4-yl]ethanone?
The InChIKey is GMHROGABHDUFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2OS/c1-6-8(7(2)16)9(17-15-6)14-5-3-4-10(11,12)13/h14H,3-5H2,1-2H3.
What are the key properties of 1-[3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazol-4-yl]ethanone?
1-[3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazol-4-yl]ethanone has a molecular weight of 266.29 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazol-4-yl]ethanone is sourced from PubChem (CID 113328199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).