5-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid

C13H17F3N2O2S — CID 80720284

IUPAC5-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O2S/c1-9-10(6-11(21-9)12(19)20)7-17-2-4-18(5-3-17)8-13(14,15)16/h6H,2-5,7-8H2,1H3,(H,19,20)
InChIKeyXBJSAVUFUFWOHU-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.43
Rot. Bonds4

About 5-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid

5-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 80720284) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 5-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID80720284
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name5-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O2S/c1-9-10(6-11(21-9)12(19)20)7-17-2-4-18(5-3-17)8-13(14,15)16/h6H,2-5,7-8H2,1H3,(H,19,20)
InChIKeyXBJSAVUFUFWOHU-UHFFFAOYSA-N
XLogP2.43
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-[(tert-butoxy)carbonyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 17750399
6-(tert-Butoxycarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylic acid
CID 37819040
5-[(Piperidin-1-yl)methyl]thiophene-2-carboxylic acid hydrochloride
CID 54595872
6-Methyl-4,5,6,7-tetrahydrothieno[2,3-C]pyridine-2-carboxylic acid hydroc+
CID 91666213
5-[(4-Methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid dihydrochloride
CID 132327533
5-Isopropyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylic acid
CID 83290505
5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid
CID 164630855
4-[[(2R)-2-(methoxymethyl)-2-methylmorpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid
CID 164641944
6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-2-carboxylic acid
CID 17842502
5-(Piperidin-1-ylmethyl)thiophene-2-carboxylic acid
CID 20099136
6-[(3,4-difluorophenyl)methyl]-4-methyl-7H-thieno[2,3-c]pyridine-2-carboxylic acid
CID 22320581
4-[[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 54673307

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid (CID 80720284) is 5-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 5-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is XBJSAVUFUFWOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-9-10(6-11(21-9)12(19)20)7-17-2-4-18(5-3-17)8-13(14,15)16/h6H,2-5,7-8H2,1H3,(H,19,20).
What are the key properties of 5-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 322.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 80720284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).