ethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate

C11H14F3NO2S — CID 106784030

IUPACethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
SMILESCCOC(=O)C(c1cnc(C(F)(F)F)s1)C(C)C
InChIInChI=1S/C11H14F3NO2S/c1-4-17-9(16)8(6(2)3)7-5-15-10(18-7)11(12,13)14/h5-6,8H,4H2,1-3H3
InChIKeyKQFAOIQAQJBZJP-UHFFFAOYSA-N
MW281.30 g/mol
LogP3.46
Rot. Bonds4

About ethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate

ethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate (PubChem CID 106784030) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is ethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
PubChem CID106784030
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Nameethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
SMILESCCOC(=O)C(c1cnc(C(F)(F)F)s1)C(C)C
InChIInChI=1S/C11H14F3NO2S/c1-4-17-9(16)8(6(2)3)7-5-15-10(18-7)11(12,13)14/h5-6,8H,4H2,1-3H3
InChIKeyKQFAOIQAQJBZJP-UHFFFAOYSA-N
XLogP3.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (2-propyl-1,3-thiazol-5-yl)acetate
CID 54320013
Ethyl 2,2-difluoro-2-(1,3-thiazol-5-yl)acetate
CID 140207168
Methyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate
CID 169171775
1-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid
CID 169171841
Ethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate
CID 172594699
Methyl [2-(trifluoromethyl)-1,3-thiazol-5-YL]acetate
CID 72214631
2-[2-(2-Fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid
CID 84785231
2-[2-(1,1-Difluoroethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84787783
Ethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]acetate
CID 103818931
Diethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanedioate
CID 106784028
Ethyl 2-fluoro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]acetate
CID 106784029
Ethyl 2-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoate
CID 106784031

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
The IUPAC name of ethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate (CID 106784030) is ethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate is CCOC(=O)C(c1cnc(C(F)(F)F)s1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
The InChIKey is KQFAOIQAQJBZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-4-17-9(16)8(6(2)3)7-5-15-10(18-7)11(12,13)14/h5-6,8H,4H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
ethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate has a molecular weight of 281.30 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate is sourced from PubChem (CID 106784030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).