1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium

C17H18BrFN3O2+ — CID 8590676

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc(Br)cc3F)CC2)cc1
InChIInChI=1S/C17H17BrFN3O2/c18-14-2-1-13(17(19)11-14)12-20-7-9-21(10-8-20)15-3-5-16(6-4-15)22(23)24/h1-6,11H,7-10,12H2/p+1
InChIKeyTUKDHLHSVATPJA-UHFFFAOYSA-O
MW395.25 g/mol
LogP2.40
Rot. Bonds4

About 1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium

1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium (PubChem CID 8590676) has the molecular formula C17H18BrFN3O2+ and a molecular weight of 395.25 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
PubChem CID8590676
Molecular FormulaC17H18BrFN3O2+
Molecular Weight395.25 g/mol
Exact Mass394.06
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc(Br)cc3F)CC2)cc1
InChIInChI=1S/C17H17BrFN3O2/c18-14-2-1-13(17(19)11-14)12-20-7-9-21(10-8-20)15-3-5-16(6-4-15)22(23)24/h1-6,11H,7-10,12H2/p+1
InChIKeyTUKDHLHSVATPJA-UHFFFAOYSA-O
XLogP2.40
TPSA50.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7060329
1-(4-nitrophenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 7060341
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium
CID 6942770
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7060345
1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7744798
1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 7060343
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium
CID 20723203
(2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7085021
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8590734

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium (CID 8590676) is 1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium is O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc(Br)cc3F)CC2)cc1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
The InChIKey is TUKDHLHSVATPJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17BrFN3O2/c18-14-2-1-13(17(19)11-14)12-20-7-9-21(10-8-20)15-3-5-16(6-4-15)22(23)24/h1-6,11H,7-10,12H2/p+1.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium has a molecular weight of 395.25 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium is sourced from PubChem (CID 8590676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).