5-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid

C12H16F3NO2S — CID 80727580

IUPAC5-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(CC(F)(F)F)C(C)C
InChIInChI=1S/C12H16F3NO2S/c1-7(2)16(6-12(13,14)15)5-9-4-10(11(17)18)19-8(9)3/h4,7H,5-6H2,1-3H3,(H,17,18)
InChIKeyRDVXTEAXJUELHS-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.53
Rot. Bonds5

About 5-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid

5-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 80727580) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is 5-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID80727580
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name5-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(CC(F)(F)F)C(C)C
InChIInChI=1S/C12H16F3NO2S/c1-7(2)16(6-12(13,14)15)5-9-4-10(11(17)18)19-8(9)3/h4,7H,5-6H2,1-3H3,(H,17,18)
InChIKeyRDVXTEAXJUELHS-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid (CID 80727580) is 5-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN(CC(F)(F)F)C(C)C.
What is the InChIKey of 5-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is RDVXTEAXJUELHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c1-7(2)16(6-12(13,14)15)5-9-4-10(11(17)18)19-8(9)3/h4,7H,5-6H2,1-3H3,(H,17,18).
What are the key properties of 5-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 295.33 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 80727580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).