1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine

C16H24F3N3S — CID 131896536

IUPAC1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESFC(F)(F)CN1CCN(Cc2cc(CN3CCCC3)cs2)CC1
InChIInChI=1S/C16H24F3N3S/c17-16(18,19)13-22-7-5-21(6-8-22)11-15-9-14(12-23-15)10-20-3-1-2-4-20/h9,12H,1-8,10-11,13H2
InChIKeyZDNVJCOXPPYHTA-UHFFFAOYSA-N
MW347.45 g/mol
LogP3.02
Rot. Bonds5

About 1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine

1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 131896536) has the molecular formula C16H24F3N3S and a molecular weight of 347.45 g/mol. Its IUPAC name is 1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID131896536
Molecular FormulaC16H24F3N3S
Molecular Weight347.45 g/mol
Exact Mass347.16
IUPAC Name1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESFC(F)(F)CN1CCN(Cc2cc(CN3CCCC3)cs2)CC1
InChIInChI=1S/C16H24F3N3S/c17-16(18,19)13-22-7-5-21(6-8-22)11-15-9-14(12-23-15)10-20-3-1-2-4-20/h9,12H,1-8,10-11,13H2
InChIKeyZDNVJCOXPPYHTA-UHFFFAOYSA-N
XLogP3.02
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine (CID 131896536) is 1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine is FC(F)(F)CN1CCN(Cc2cc(CN3CCCC3)cs2)CC1.
What is the InChIKey of 1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is ZDNVJCOXPPYHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3S/c17-16(18,19)13-22-7-5-21(6-8-22)11-15-9-14(12-23-15)10-20-3-1-2-4-20/h9,12H,1-8,10-11,13H2.
What are the key properties of 1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine?
1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 347.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 131896536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).