1-[(5-bromothiophen-2-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium

C15H17BrFN2S+ — CID 6962463

IUPAC1-[(5-bromothiophen-2-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
SMILESFc1ccccc1N1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C15H16BrFN2S/c16-15-6-5-12(20-15)11-18-7-9-19(10-8-18)14-4-2-1-3-13(14)17/h1-6H,7-11H2/p+1
InChIKeyCPEMZISYVOGBLV-UHFFFAOYSA-O
MW356.28 g/mol
LogP2.55
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium

1-[(5-bromothiophen-2-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium (PubChem CID 6962463) has the molecular formula C15H17BrFN2S+ and a molecular weight of 356.28 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
PubChem CID6962463
Molecular FormulaC15H17BrFN2S+
Molecular Weight356.28 g/mol
Exact Mass355.03
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
SMILESFc1ccccc1N1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C15H16BrFN2S/c16-15-6-5-12(20-15)11-18-7-9-19(10-8-18)14-4-2-1-3-13(14)17/h1-6H,7-11H2/p+1
InChIKeyCPEMZISYVOGBLV-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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Related Compounds

1-[(5-Bromo-2-thienyl)sulfonyl]-4-(4-fluorophenyl)piperazine
CID 2018945
N-((5-Bromo-2-thienyl)methylene)-4-phenyl-1-piperazinamine
CID 5347702
1-(2-Fluorophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 763194
1-(4-Fluorophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 763625
2-fluoro-N-[[5-[(2-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155543388
Enstamine
CID 23489
4-bromo-N-(thiophen-2-ylmethyl)aniline
CID 961585
4-fluoro-N-[[5-[(4-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155542756
3-fluoro-N-[[5-[(3-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155551242
1-[(5-Bromo-2-thienyl)methyl]-4-(4-chlorophenyl)piperazine
CID 1067928
1-((5-Bromothiophen-2-yl)sulfonyl)-4-(2-fluorophenyl)piperazine
CID 4636998
1-[(5-Bromo-2-thienyl)methyl]-4-phenylpiperazine
CID 765612

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium (CID 6962463) is 1-[(5-bromothiophen-2-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium is Fc1ccccc1N1CC[NH+](Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium?
The InChIKey is CPEMZISYVOGBLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16BrFN2S/c16-15-6-5-12(20-15)11-18-7-9-19(10-8-18)14-4-2-1-3-13(14)17/h1-6H,7-11H2/p+1.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium?
1-[(5-bromothiophen-2-yl)methyl]-4-(2-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-[(5-bromothiophen-2-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium is sourced from PubChem (CID 6962463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).