3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid

C12H15F3N2O2S — CID 63639234

IUPAC3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H15F3N2O2S/c13-12(14,15)8-17-4-2-16(3-5-17)7-9-1-6-20-10(9)11(18)19/h1,6H,2-5,7-8H2,(H,18,19)
InChIKeyRXZATZLFTSRCJT-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.13
Rot. Bonds4

About 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid

3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 63639234) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.32 g/mol. Its IUPAC name is 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID63639234
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.32 g/mol
Exact Mass308.08
IUPAC Name3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H15F3N2O2S/c13-12(14,15)8-17-4-2-16(3-5-17)7-9-1-6-20-10(9)11(18)19/h1,6H,2-5,7-8H2,(H,18,19)
InChIKeyRXZATZLFTSRCJT-UHFFFAOYSA-N
XLogP2.13
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid (CID 63639234) is 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is RXZATZLFTSRCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c13-12(14,15)8-17-4-2-16(3-5-17)7-9-1-6-20-10(9)11(18)19/h1,6H,2-5,7-8H2,(H,18,19).
What are the key properties of 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 308.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).