[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone

C16H16BrF2N2OS+ — CID 8624052

IUPAC[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C16H15BrF2N2OS/c17-15-4-2-12(23-15)10-20-5-7-21(8-6-20)16(22)13-3-1-11(18)9-14(13)19/h1-4,9H,5-8,10H2/p+1
InChIKeyZZZYGZLXTPZMGG-UHFFFAOYSA-O
MW402.28 g/mol
LogP2.33
Rot. Bonds3

About [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone

[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone (PubChem CID 8624052) has the molecular formula C16H16BrF2N2OS+ and a molecular weight of 402.28 g/mol. Its IUPAC name is [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone
PubChem CID8624052
Molecular FormulaC16H16BrF2N2OS+
Molecular Weight402.28 g/mol
Exact Mass401.01
IUPAC Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C16H15BrF2N2OS/c17-15-4-2-12(23-15)10-20-5-7-21(8-6-20)16(22)13-3-1-11(18)9-14(13)19/h1-4,9H,5-8,10H2/p+1
InChIKeyZZZYGZLXTPZMGG-UHFFFAOYSA-O
XLogP2.33
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone with MolForge

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Related Compounds

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6935482
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-chloro-2-fluorophenyl)methanone
CID 55415388
[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 110815115
(2-fluorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744214
[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 9184645
(2,4-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 588075
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6937329
[4-(chloromethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 63398395
[4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4748717
(3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
CID 80677225
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 26559299

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone (CID 8624052) is [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone is O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccc(Br)s2)CC1.
What is the InChIKey of [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is ZZZYGZLXTPZMGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15BrF2N2OS/c17-15-4-2-12(23-15)10-20-5-7-21(8-6-20)16(22)13-3-1-11(18)9-14(13)19/h1-4,9H,5-8,10H2/p+1.
What are the key properties of [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone?
[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 402.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 8624052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).