1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]ethanone

C12H16F3N3OS — CID 103421853

IUPAC1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1sc(N2CCN(CC(F)(F)F)CC2)cc1N
InChIInChI=1S/C12H16F3N3OS/c1-8(19)11-9(16)6-10(20-11)18-4-2-17(3-5-18)7-12(13,14)15/h6H,2-5,7,16H2,1H3
InChIKeyQBLDALIVRGIYGI-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.22
Rot. Bonds3

About 1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]ethanone

1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]ethanone (PubChem CID 103421853) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]ethanone
PubChem CID103421853
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC Name1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1sc(N2CCN(CC(F)(F)F)CC2)cc1N
InChIInChI=1S/C12H16F3N3OS/c1-8(19)11-9(16)6-10(20-11)18-4-2-17(3-5-18)7-12(13,14)15/h6H,2-5,7,16H2,1H3
InChIKeyQBLDALIVRGIYGI-UHFFFAOYSA-N
XLogP2.22
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-Methylpiperazin-1-yl)thiophen-2-yl]ethan-1-one
CID 1480600
(4-Amino-5-methylthiophen-2-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 61111108
1-[3-Amino-5-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]ethanone
CID 103418139
1-[3-Amino-5-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]propan-1-one
CID 103418154
1-[3-Amino-5-[(3-fluorophenyl)methyl-methylamino]thiophen-2-yl]ethanone
CID 103420722
1-[3-Amino-5-[(3-fluorophenyl)methyl-methylamino]thiophen-2-yl]propan-1-one
CID 103420737
3-Amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxamide
CID 103421857
1-[3-Amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]propan-1-one
CID 103421859
3-amino-N-methyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxamide
CID 103421861
1-[3-Amino-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone
CID 103422799
3-amino-5-[methyl(3,3,3-trifluoropropyl)amino]-N-prop-2-enylthiophene-2-carboxamide
CID 103422800
3-amino-N,N-dimethyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide
CID 103422801

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]ethanone (CID 103421853) is 1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]ethanone is CC(=O)c1sc(N2CCN(CC(F)(F)F)CC2)cc1N.
What is the InChIKey of 1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]ethanone?
The InChIKey is QBLDALIVRGIYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c1-8(19)11-9(16)6-10(20-11)18-4-2-17(3-5-18)7-12(13,14)15/h6H,2-5,7,16H2,1H3.
What are the key properties of 1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]ethanone?
1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]ethanone has a molecular weight of 307.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 103421853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).