1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]-4-methylpiperazine

C12H15BrClFN2 — CID 173262581

IUPAC1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cc(Cl)c(Br)cc2F)CC1
InChIInChI=1S/C12H15BrClFN2/c1-16-2-4-17(5-3-16)8-9-6-11(14)10(13)7-12(9)15/h6-7H,2-5,8H2,1H3
InChIKeySGHDMNNXHKDMBL-UHFFFAOYSA-N
MW321.62 g/mol
LogP2.99
Rot. Bonds2

About 1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]-4-methylpiperazine

1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]-4-methylpiperazine (PubChem CID 173262581) has the molecular formula C12H15BrClFN2 and a molecular weight of 321.62 g/mol. Its IUPAC name is 1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]-4-methylpiperazine
PubChem CID173262581
Molecular FormulaC12H15BrClFN2
Molecular Weight321.62 g/mol
Exact Mass320.01
IUPAC Name1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cc(Cl)c(Br)cc2F)CC1
InChIInChI=1S/C12H15BrClFN2/c1-16-2-4-17(5-3-16)8-9-6-11(14)10(13)7-12(9)15/h6-7H,2-5,8H2,1H3
InChIKeySGHDMNNXHKDMBL-UHFFFAOYSA-N
XLogP2.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.62
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]piperidine
CID 173262584
1-[(2,4-difluorophenyl)methyl]-4-methylpiperazine
CID 763846
1-[(2-bromo-6-chlorophenyl)methyl]-4-methylpiperazine
CID 125115938
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192
ethane;1-[(2-fluoro-4-methylphenyl)methyl]-4-methylpiperazine
CID 145145193
1-(4-bromo-5-chloro-2-fluorophenyl)propan-2-one
CID 84807670
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperazine
CID 121478180
1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 171701588
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 28721933
5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
CID 118140549
1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine
CID 123976437

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]-4-methylpiperazine (CID 173262581) is 1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]-4-methylpiperazine is CN1CCN(Cc2cc(Cl)c(Br)cc2F)CC1.
What is the InChIKey of 1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]-4-methylpiperazine?
The InChIKey is SGHDMNNXHKDMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClFN2/c1-16-2-4-17(5-3-16)8-9-6-11(14)10(13)7-12(9)15/h6-7H,2-5,8H2,1H3.
What are the key properties of 1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]-4-methylpiperazine?
1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]-4-methylpiperazine has a molecular weight of 321.62 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]-4-methylpiperazine is sourced from PubChem (CID 173262581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).