methyl 2-ethyl-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]butanoate

C13H18F3NO2S — CID 167877629

IUPACmethyl 2-ethyl-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]butanoate
SMILESCCC(CC)(C(=O)OC)c1csc(CCC(F)(F)F)n1
InChIInChI=1S/C13H18F3NO2S/c1-4-12(5-2,11(18)19-3)9-8-20-10(17-9)6-7-13(14,15)16/h8H,4-7H2,1-3H3
InChIKeyBNMMHNFVXBCDCO-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.87
Rot. Bonds6

About methyl 2-ethyl-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]butanoate

methyl 2-ethyl-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]butanoate (PubChem CID 167877629) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is methyl 2-ethyl-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]butanoate
PubChem CID167877629
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC Namemethyl 2-ethyl-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]butanoate
SMILESCCC(CC)(C(=O)OC)c1csc(CCC(F)(F)F)n1
InChIInChI=1S/C13H18F3NO2S/c1-4-12(5-2,11(18)19-3)9-8-20-10(17-9)6-7-13(14,15)16/h8H,4-7H2,1-3H3
InChIKeyBNMMHNFVXBCDCO-UHFFFAOYSA-N
XLogP3.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]butanoate?
The IUPAC name of methyl 2-ethyl-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]butanoate (CID 167877629) is methyl 2-ethyl-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]butanoate.
What is the SMILES notation for methyl 2-ethyl-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]butanoate?
The canonical SMILES for methyl 2-ethyl-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]butanoate is CCC(CC)(C(=O)OC)c1csc(CCC(F)(F)F)n1.
What is the InChIKey of methyl 2-ethyl-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]butanoate?
The InChIKey is BNMMHNFVXBCDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-4-12(5-2,11(18)19-3)9-8-20-10(17-9)6-7-13(14,15)16/h8H,4-7H2,1-3H3.
What are the key properties of methyl 2-ethyl-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]butanoate?
methyl 2-ethyl-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]butanoate has a molecular weight of 309.35 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]butanoate is sourced from PubChem (CID 167877629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).