1-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium

C15H17BrFN2S+ — CID 6961914

IUPAC1-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
SMILESFc1ccc(N2CC[NH+](Cc3cc(Br)cs3)CC2)cc1
InChIInChI=1S/C15H16BrFN2S/c16-12-9-15(20-11-12)10-18-5-7-19(8-6-18)14-3-1-13(17)2-4-14/h1-4,9,11H,5-8,10H2/p+1
InChIKeyKHZDJCKPFSGYCE-UHFFFAOYSA-O
MW356.28 g/mol
LogP2.55
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium

1-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium (PubChem CID 6961914) has the molecular formula C15H17BrFN2S+ and a molecular weight of 356.28 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
PubChem CID6961914
Molecular FormulaC15H17BrFN2S+
Molecular Weight356.28 g/mol
Exact Mass355.03
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
SMILESFc1ccc(N2CC[NH+](Cc3cc(Br)cs3)CC2)cc1
InChIInChI=1S/C15H16BrFN2S/c16-12-9-15(20-11-12)10-18-5-7-19(8-6-18)14-3-1-13(17)2-4-14/h1-4,9,11H,5-8,10H2/p+1
InChIKeyKHZDJCKPFSGYCE-UHFFFAOYSA-O
XLogP2.55
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium (CID 6961914) is 1-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium is Fc1ccc(N2CC[NH+](Cc3cc(Br)cs3)CC2)cc1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
The InChIKey is KHZDJCKPFSGYCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16BrFN2S/c16-12-9-15(20-11-12)10-18-5-7-19(8-6-18)14-3-1-13(17)2-4-14/h1-4,9,11H,5-8,10H2/p+1.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
1-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium has a molecular weight of 356.28 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium is sourced from PubChem (CID 6961914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).