methyl 2-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethylamino)acetate

C11H14F3NO2S — CID 54976935

IUPACmethyl 2-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)c1cc(C)sc1C
InChIInChI=1S/C11H14F3NO2S/c1-6-4-8(7(2)18-6)9(10(16)17-3)15-5-11(12,13)14/h4,9,15H,5H2,1-3H3
InChIKeyAVJGFYOCZUTZEN-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.73
Rot. Bonds4

About methyl 2-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethylamino)acetate

methyl 2-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 54976935) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is methyl 2-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID54976935
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Namemethyl 2-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)c1cc(C)sc1C
InChIInChI=1S/C11H14F3NO2S/c1-6-4-8(7(2)18-6)9(10(16)17-3)15-5-11(12,13)14/h4,9,15H,5H2,1-3H3
InChIKeyAVJGFYOCZUTZEN-UHFFFAOYSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of methyl 2-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethylamino)acetate (CID 54976935) is methyl 2-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for methyl 2-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for methyl 2-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethylamino)acetate is COC(=O)C(NCC(F)(F)F)c1cc(C)sc1C.
What is the InChIKey of methyl 2-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is AVJGFYOCZUTZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-6-4-8(7(2)18-6)9(10(16)17-3)15-5-11(12,13)14/h4,9,15H,5H2,1-3H3.
What are the key properties of methyl 2-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethylamino)acetate?
methyl 2-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 281.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 54976935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).