methyl 3-methyl-5-(trifluoromethyl)thiophene-2-carboxylate

C8H7F3O2S — CID 15315261

IUPACmethyl 3-methyl-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(F)(F)F)cc1C
InChIInChI=1S/C8H7F3O2S/c1-4-3-5(8(9,10)11)14-6(4)7(12)13-2/h3H,1-2H3
InChIKeyWHRJTIZRSYYWFX-UHFFFAOYSA-N
MW224.20 g/mol
LogP2.86
Rot. Bonds1

About methyl 3-methyl-5-(trifluoromethyl)thiophene-2-carboxylate

methyl 3-methyl-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 15315261) has the molecular formula C8H7F3O2S and a molecular weight of 224.20 g/mol. Its IUPAC name is methyl 3-methyl-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID15315261
Molecular FormulaC8H7F3O2S
Molecular Weight224.20 g/mol
Exact Mass224.01
IUPAC Namemethyl 3-methyl-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(F)(F)F)cc1C
InChIInChI=1S/C8H7F3O2S/c1-4-3-5(8(9,10)11)14-6(4)7(12)13-2/h3H,1-2H3
InChIKeyWHRJTIZRSYYWFX-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-methyl-5-(trifluoromethyl)thiophene-2-carboxylate (CID 15315261) is methyl 3-methyl-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-methyl-5-(trifluoromethyl)thiophene-2-carboxylate is COC(=O)c1sc(C(F)(F)F)cc1C.
What is the InChIKey of methyl 3-methyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is WHRJTIZRSYYWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O2S/c1-4-3-5(8(9,10)11)14-6(4)7(12)13-2/h3H,1-2H3.
What are the key properties of methyl 3-methyl-5-(trifluoromethyl)thiophene-2-carboxylate?
methyl 3-methyl-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 224.20 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 15315261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).