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

C9H11F3N2OS — CID 79363509

IUPAC1-[3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nsc1NCCC(F)(F)F
InChIInChI=1S/C9H11F3N2OS/c1-5-7(6(2)15)8(16-14-5)13-4-3-9(10,11)12/h13H,3-4H2,1-2H3
InChIKeyDKBWOMCBFXSLLV-UHFFFAOYSA-N
MW252.26 g/mol
LogP3.02
Rot. Bonds4

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

1-[3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazol-4-yl]ethanone (PubChem CID 79363509) has the molecular formula C9H11F3N2OS and a molecular weight of 252.26 g/mol. Its IUPAC name is 1-[3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazol-4-yl]ethanone
PubChem CID79363509
Molecular FormulaC9H11F3N2OS
Molecular Weight252.26 g/mol
Exact Mass252.05
IUPAC Name1-[3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nsc1NCCC(F)(F)F
InChIInChI=1S/C9H11F3N2OS/c1-5-7(6(2)15)8(16-14-5)13-4-3-9(10,11)12/h13H,3-4H2,1-2H3
InChIKeyDKBWOMCBFXSLLV-UHFFFAOYSA-N
XLogP3.02
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazol-4-yl]ethanone?
The IUPAC name of 1-[3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazol-4-yl]ethanone (CID 79363509) is 1-[3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazol-4-yl]ethanone is CC(=O)c1c(C)nsc1NCCC(F)(F)F.
What is the InChIKey of 1-[3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazol-4-yl]ethanone?
The InChIKey is DKBWOMCBFXSLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2OS/c1-5-7(6(2)15)8(16-14-5)13-4-3-9(10,11)12/h13H,3-4H2,1-2H3.
What are the key properties of 1-[3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazol-4-yl]ethanone?
1-[3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazol-4-yl]ethanone has a molecular weight of 252.26 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazol-4-yl]ethanone is sourced from PubChem (CID 79363509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).