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

C13H18F3N3OS — CID 103421859

IUPAC1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(N2CCN(CC(F)(F)F)CC2)cc1N
InChIInChI=1S/C13H18F3N3OS/c1-2-10(20)12-9(17)7-11(21-12)19-5-3-18(4-6-19)8-13(14,15)16/h7H,2-6,8,17H2,1H3
InChIKeyFMTXZBZSWLNQQR-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.61
Rot. Bonds4

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

1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]propan-1-one (PubChem CID 103421859) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]propan-1-one
PubChem CID103421859
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC Name1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(N2CCN(CC(F)(F)F)CC2)cc1N
InChIInChI=1S/C13H18F3N3OS/c1-2-10(20)12-9(17)7-11(21-12)19-5-3-18(4-6-19)8-13(14,15)16/h7H,2-6,8,17H2,1H3
InChIKeyFMTXZBZSWLNQQR-UHFFFAOYSA-N
XLogP2.61
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(4-fluorophenyl)methyl-methylamino]thiophen-2-yl]-2-methylpropan-1-one
CID 103418157
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
1-[3-Amino-5-[(3-fluorophenyl)methyl-methylamino]thiophen-2-yl]-2-methylpropan-1-one
CID 103420740
1-[3-Amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]ethanone
CID 103421853
3-Amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxamide
CID 103421857
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]propan-1-one?
The IUPAC name of 1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]propan-1-one (CID 103421859) is 1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]propan-1-one is CCC(=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]propan-1-one?
The InChIKey is FMTXZBZSWLNQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3OS/c1-2-10(20)12-9(17)7-11(21-12)19-5-3-18(4-6-19)8-13(14,15)16/h7H,2-6,8,17H2,1H3.
What are the key properties of 1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]propan-1-one?
1-[3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophen-2-yl]propan-1-one has a molecular weight of 321.37 g/mol, XLogP of 2.61, 4 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]propan-1-one is sourced from PubChem (CID 103421859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).