1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine

C12H16BrFN2 — CID 84814024

IUPAC1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine
SMILESCc1c(CN2CCNCC2)ccc(F)c1Br
InChIInChI=1S/C12H16BrFN2/c1-9-10(2-3-11(14)12(9)13)8-16-6-4-15-5-7-16/h2-3,15H,4-8H2,1H3
InChIKeyORTURRVBULAXQK-UHFFFAOYSA-N
MW287.18 g/mol
LogP2.30
Rot. Bonds2

About 1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine

1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine (PubChem CID 84814024) has the molecular formula C12H16BrFN2 and a molecular weight of 287.18 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine
PubChem CID84814024
Molecular FormulaC12H16BrFN2
Molecular Weight287.18 g/mol
Exact Mass286.05
IUPAC Name1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine
SMILESCc1c(CN2CCNCC2)ccc(F)c1Br
InChIInChI=1S/C12H16BrFN2/c1-9-10(2-3-11(14)12(9)13)8-16-6-4-15-5-7-16/h2-3,15H,4-8H2,1H3
InChIKeyORTURRVBULAXQK-UHFFFAOYSA-N
XLogP2.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine 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

1-(3-bromo-4-fluoro-2-methylphenyl)piperazine
CID 84810017
1-[(2-bromo-3-methylphenyl)methyl]piperazine
CID 83742586
1-[(3-fluoro-2,5-dimethylphenyl)methyl]piperazine
CID 84788709
1-[(3,4-difluoro-2-methoxyphenyl)methyl]piperazine
CID 115006374
1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 117488144
1-[(2,4-difluorophenyl)methyl]piperazine;hydrochloride
CID 90039977
1-[(2-bromo-3-chloro-6-fluorophenyl)methyl]piperazine
CID 117492571
6-fluoro-2-methoxy-3-(piperazin-1-ylmethyl)phenol
CID 117353436
1-[(2-methyl-3,4-diphenylphenyl)methyl]piperazine
CID 67427355
5-methyl-2-(piperazin-1-ylmethyl)phenol
CID 82610699
1-[(3-bromo-2-fluorophenyl)methyl]piperazine
CID 83744163
1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 22975139

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine?
The IUPAC name of 1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine (CID 84814024) is 1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine is Cc1c(CN2CCNCC2)ccc(F)c1Br.
What is the InChIKey of 1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine?
The InChIKey is ORTURRVBULAXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2/c1-9-10(2-3-11(14)12(9)13)8-16-6-4-15-5-7-16/h2-3,15H,4-8H2,1H3.
What are the key properties of 1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine?
1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine has a molecular weight of 287.18 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine is sourced from PubChem (CID 84814024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).