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

C12H13Br2F3N2OS — CID 62967366

IUPAC1-(2,5-dibromothiophen-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(CC(F)(F)F)CC1)c1cc(Br)sc1Br
InChIInChI=1S/C12H13Br2F3N2OS/c13-10-5-8(11(14)21-10)9(20)6-18-1-3-19(4-2-18)7-12(15,16)17/h5H,1-4,6-7H2
InChIKeyOURJMQMOSGHJIB-UHFFFAOYSA-N
MW450.12 g/mol
LogP3.64
Rot. Bonds4

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

1-(2,5-dibromothiophen-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (PubChem CID 62967366) has the molecular formula C12H13Br2F3N2OS and a molecular weight of 450.12 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
PubChem CID62967366
Molecular FormulaC12H13Br2F3N2OS
Molecular Weight450.12 g/mol
Exact Mass447.91
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(CC(F)(F)F)CC1)c1cc(Br)sc1Br
InChIInChI=1S/C12H13Br2F3N2OS/c13-10-5-8(11(14)21-10)9(20)6-18-1-3-19(4-2-18)7-12(15,16)17/h5H,1-4,6-7H2
InChIKeyOURJMQMOSGHJIB-UHFFFAOYSA-N
XLogP3.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.12
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (CID 62967366) is 1-(2,5-dibromothiophen-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is O=C(CN1CCN(CC(F)(F)F)CC1)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The InChIKey is OURJMQMOSGHJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2F3N2OS/c13-10-5-8(11(14)21-10)9(20)6-18-1-3-19(4-2-18)7-12(15,16)17/h5H,1-4,6-7H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
1-(2,5-dibromothiophen-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone has a molecular weight of 450.12 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 62967366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).