2-(4-bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine

C12H17BrF3N3S — CID 43362661

IUPAC2-(4-bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
SMILESNCC(c1cc(Br)cs1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H17BrF3N3S/c13-9-5-11(20-7-9)10(6-17)19-3-1-18(2-4-19)8-12(14,15)16/h5,7,10H,1-4,6,8,17H2
InChIKeyXZOUKXWTYWECHE-UHFFFAOYSA-N
MW372.25 g/mol
LogP2.69
Rot. Bonds4

About 2-(4-bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine

2-(4-bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine (PubChem CID 43362661) has the molecular formula C12H17BrF3N3S and a molecular weight of 372.25 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
PubChem CID43362661
Molecular FormulaC12H17BrF3N3S
Molecular Weight372.25 g/mol
Exact Mass371.03
IUPAC Name2-(4-bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
SMILESNCC(c1cc(Br)cs1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H17BrF3N3S/c13-9-5-11(20-7-9)10(6-17)19-3-1-18(2-4-19)8-12(14,15)16/h5,7,10H,1-4,6,8,17H2
InChIKeyXZOUKXWTYWECHE-UHFFFAOYSA-N
XLogP2.69
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
The IUPAC name of 2-(4-bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine (CID 43362661) is 2-(4-bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine is NCC(c1cc(Br)cs1)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
The InChIKey is XZOUKXWTYWECHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF3N3S/c13-9-5-11(20-7-9)10(6-17)19-3-1-18(2-4-19)8-12(14,15)16/h5,7,10H,1-4,6,8,17H2.
What are the key properties of 2-(4-bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
2-(4-bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine has a molecular weight of 372.25 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 43362661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).