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

C18H19BrFN2O+ — CID 4748717

IUPAC[4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CC[NH+](Cc2ccccc2Br)CC1
InChIInChI=1S/C18H18BrFN2O/c19-16-7-3-1-5-14(16)13-21-9-11-22(12-10-21)18(23)15-6-2-4-8-17(15)20/h1-8H,9-13H2/p+1
InChIKeyUZFHNMMPMJPMDT-UHFFFAOYSA-O
MW378.26 g/mol
LogP2.13
Rot. Bonds3

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

[4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone (PubChem CID 4748717) has the molecular formula C18H19BrFN2O+ and a molecular weight of 378.26 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
PubChem CID4748717
Molecular FormulaC18H19BrFN2O+
Molecular Weight378.26 g/mol
Exact Mass377.07
IUPAC Name[4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CC[NH+](Cc2ccccc2Br)CC1
InChIInChI=1S/C18H18BrFN2O/c19-16-7-3-1-5-14(16)13-21-9-11-22(12-10-21)18(23)15-6-2-4-8-17(15)20/h1-8H,9-13H2/p+1
InChIKeyUZFHNMMPMJPMDT-UHFFFAOYSA-O
XLogP2.13
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-fluorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744214
[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone
CID 9467028
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4755378
(2-fluorophenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3348086
1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754589
(4-bromophenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365249
[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 4742783
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
[4-(2,6-difluorophenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113081228
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 33466238
2-[4-(2-fluorobenzoyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429578
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone (CID 4748717) is [4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)N1CC[NH+](Cc2ccccc2Br)CC1.
What is the InChIKey of [4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is UZFHNMMPMJPMDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18BrFN2O/c19-16-7-3-1-5-14(16)13-21-9-11-22(12-10-21)18(23)15-6-2-4-8-17(15)20/h1-8H,9-13H2/p+1.
What are the key properties of [4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone?
[4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 378.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 4748717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).