1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C13H16ClF3N2O2S — CID 55713282

IUPAC1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C13H16ClF3N2O2S/c14-11-2-1-10(22-11)7-18-3-5-19(6-4-18)12(20)8-21-9-13(15,16)17/h1-2H,3-9H2
InChIKeyKLJQQHJBJNPRCY-UHFFFAOYSA-N
MW356.80 g/mol
LogP2.62
Rot. Bonds5

About 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 55713282) has the molecular formula C13H16ClF3N2O2S and a molecular weight of 356.80 g/mol. Its IUPAC name is 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID55713282
Molecular FormulaC13H16ClF3N2O2S
Molecular Weight356.80 g/mol
Exact Mass356.06
IUPAC Name1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C13H16ClF3N2O2S/c14-11-2-1-10(22-11)7-18-3-5-19(6-4-18)12(20)8-21-9-13(15,16)17/h1-2H,3-9H2
InChIKeyKLJQQHJBJNPRCY-UHFFFAOYSA-N
XLogP2.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.80
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 55713282) is 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is O=C(COCC(F)(F)F)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is KLJQQHJBJNPRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O2S/c14-11-2-1-10(22-11)7-18-3-5-19(6-4-18)12(20)8-21-9-13(15,16)17/h1-2H,3-9H2.
What are the key properties of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 356.80 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 55713282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).