2-(3-methylthiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine

C13H20F3N3S — CID 43362692

IUPAC2-(3-methylthiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
SMILESCc1ccsc1C(CN)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H20F3N3S/c1-10-2-7-20-12(10)11(8-17)19-5-3-18(4-6-19)9-13(14,15)16/h2,7,11H,3-6,8-9,17H2,1H3
InChIKeyOCRDALUAVYCWRE-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.24
Rot. Bonds4

About 2-(3-methylthiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine

2-(3-methylthiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine (PubChem CID 43362692) has the molecular formula C13H20F3N3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-(3-methylthiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-(3-methylthiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
PubChem CID43362692
Molecular FormulaC13H20F3N3S
Molecular Weight307.38 g/mol
Exact Mass307.13
IUPAC Name2-(3-methylthiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
SMILESCc1ccsc1C(CN)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H20F3N3S/c1-10-2-7-20-12(10)11(8-17)19-5-3-18(4-6-19)9-13(14,15)16/h2,7,11H,3-6,8-9,17H2,1H3
InChIKeyOCRDALUAVYCWRE-UHFFFAOYSA-N
XLogP2.24
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylthiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
The IUPAC name of 2-(3-methylthiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine (CID 43362692) is 2-(3-methylthiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-(3-methylthiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
The canonical SMILES for 2-(3-methylthiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine is Cc1ccsc1C(CN)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-(3-methylthiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
The InChIKey is OCRDALUAVYCWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3S/c1-10-2-7-20-12(10)11(8-17)19-5-3-18(4-6-19)9-13(14,15)16/h2,7,11H,3-6,8-9,17H2,1H3.
What are the key properties of 2-(3-methylthiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
2-(3-methylthiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine has a molecular weight of 307.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylthiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 43362692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).