1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium

C15H18FN2S+ — CID 6939529

IUPAC1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
SMILESFc1ccc(N2CC[NH+](Cc3cccs3)CC2)cc1
InChIInChI=1S/C15H17FN2S/c16-13-3-5-14(6-4-13)18-9-7-17(8-10-18)12-15-2-1-11-19-15/h1-6,11H,7-10,12H2/p+1
InChIKeyWRHLCVDDLDKASN-UHFFFAOYSA-O
MW277.39 g/mol
LogP1.79
Rot. Bonds3

About 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium

1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium (PubChem CID 6939529) has the molecular formula C15H18FN2S+ and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
PubChem CID6939529
Molecular FormulaC15H18FN2S+
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
SMILESFc1ccc(N2CC[NH+](Cc3cccs3)CC2)cc1
InChIInChI=1S/C15H17FN2S/c16-13-3-5-14(6-4-13)18-9-7-17(8-10-18)12-15-2-1-11-19-15/h1-6,11H,7-10,12H2/p+1
InChIKeyWRHLCVDDLDKASN-UHFFFAOYSA-O
XLogP1.79
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium?
The IUPAC name of 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium (CID 6939529) is 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium?
The canonical SMILES for 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium is Fc1ccc(N2CC[NH+](Cc3cccs3)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium?
The InChIKey is WRHLCVDDLDKASN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17FN2S/c16-13-3-5-14(6-4-13)18-9-7-17(8-10-18)12-15-2-1-11-19-15/h1-6,11H,7-10,12H2/p+1.
What are the key properties of 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium?
1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium has a molecular weight of 277.39 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium is sourced from PubChem (CID 6939529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).