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

C11H14F3NO2S — CID 106782646

IUPAC2-ethoxy-3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCCOC(C(=O)c1cnc(C(F)(F)F)s1)C(C)C
InChIInChI=1S/C11H14F3NO2S/c1-4-17-9(6(2)3)8(16)7-5-15-10(18-7)11(12,13)14/h5-6,9H,4H2,1-3H3
InChIKeyBUMSHOMRCCPHLS-UHFFFAOYSA-N
MW281.30 g/mol
LogP3.41
Rot. Bonds5

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

2-ethoxy-3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 106782646) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 2-ethoxy-3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name2-ethoxy-3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID106782646
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name2-ethoxy-3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCCOC(C(=O)c1cnc(C(F)(F)F)s1)C(C)C
InChIInChI=1S/C11H14F3NO2S/c1-4-17-9(6(2)3)8(16)7-5-15-10(18-7)11(12,13)14/h5-6,9H,4H2,1-3H3
InChIKeyBUMSHOMRCCPHLS-UHFFFAOYSA-N
XLogP3.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 2-ethoxy-3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (CID 106782646) is 2-ethoxy-3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 2-ethoxy-3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 2-ethoxy-3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is CCOC(C(=O)c1cnc(C(F)(F)F)s1)C(C)C.
What is the InChIKey of 2-ethoxy-3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is BUMSHOMRCCPHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-4-17-9(6(2)3)8(16)7-5-15-10(18-7)11(12,13)14/h5-6,9H,4H2,1-3H3.
What are the key properties of 2-ethoxy-3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
2-ethoxy-3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 281.30 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 106782646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).