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

C10H12F3NO2S — CID 106784036

IUPACethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C10H12F3NO2S/c1-3-6(8(15)16-4-2)7-5-14-9(17-7)10(11,12)13/h5-6H,3-4H2,1-2H3
InChIKeyDLJIHRFGPIGMMJ-UHFFFAOYSA-N
MW267.27 g/mol
LogP3.22
Rot. Bonds4

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

ethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate (PubChem CID 106784036) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is ethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
PubChem CID106784036
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Nameethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C10H12F3NO2S/c1-3-6(8(15)16-4-2)7-5-14-9(17-7)10(11,12)13/h5-6H,3-4H2,1-2H3
InChIKeyDLJIHRFGPIGMMJ-UHFFFAOYSA-N
XLogP3.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(2-chloro-1,3-thiazol-5-yl)-2,2-difluoroacetate
CID 170912876
Ethyl 2-(thiazol-5-yl)acetate
CID 20358489
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
Ethyl (2-ethoxy-1,3-thiazol-5-yl)acetate
CID 71426523
Methyl [2-(trifluoromethyl)-1,3-thiazol-5-YL]acetate
CID 72214631
2-[2-(Fluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84771016
2-[2-(2-Fluoropropan-2-yl)-1,3-thiazol-5-yl]acetic acid
CID 84777178
2-[2-(Difluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84779362

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
The IUPAC name of ethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate (CID 106784036) is ethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
The canonical SMILES for ethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate is CCOC(=O)C(CC)c1cnc(C(F)(F)F)s1.
What is the InChIKey of ethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
The InChIKey is DLJIHRFGPIGMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-3-6(8(15)16-4-2)7-5-14-9(17-7)10(11,12)13/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
ethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate has a molecular weight of 267.27 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate is sourced from PubChem (CID 106784036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).