[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone

C19H21BrFN2O2+ — CID 4755378

IUPAC[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
SMILESCOc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1Br
InChIInChI=1S/C19H20BrFN2O2/c1-25-18-7-6-14(12-16(18)20)13-22-8-10-23(11-9-22)19(24)15-4-2-3-5-17(15)21/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyTXBLBCFAFVSLPX-UHFFFAOYSA-O
MW408.29 g/mol
LogP2.14
Rot. Bonds4

About [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone

[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone (PubChem CID 4755378) has the molecular formula C19H21BrFN2O2+ and a molecular weight of 408.29 g/mol. Its IUPAC name is [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
PubChem CID4755378
Molecular FormulaC19H21BrFN2O2+
Molecular Weight408.29 g/mol
Exact Mass407.08
IUPAC Name[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
SMILESCOc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1Br
InChIInChI=1S/C19H20BrFN2O2/c1-25-18-7-6-14(12-16(18)20)13-22-8-10-23(11-9-22)19(24)15-4-2-3-5-17(15)21/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyTXBLBCFAFVSLPX-UHFFFAOYSA-O
XLogP2.14
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone with MolForge

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Related Compounds

[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 4754464
(2-fluorophenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3348086
1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4754584
(2-fluorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744214
[4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4748717
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99612260
(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
CID 9041611
(3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226727
(2-fluorophenyl)-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 33466313
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7324221
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone (CID 4755378) is [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone is COc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1Br.
What is the InChIKey of [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is TXBLBCFAFVSLPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20BrFN2O2/c1-25-18-7-6-14(12-16(18)20)13-22-8-10-23(11-9-22)19(24)15-4-2-3-5-17(15)21/h2-7,12H,8-11,13H2,1H3/p+1.
What are the key properties of [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone?
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 408.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 4755378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).