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

C11H13BrClFN2 — CID 117492577

IUPAC1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine
SMILESFc1cc(Cl)c(CN2CCNCC2)cc1Br
InChIInChI=1S/C11H13BrClFN2/c12-9-5-8(10(13)6-11(9)14)7-16-3-1-15-2-4-16/h5-6,15H,1-4,7H2
InChIKeyNEAHXXWVALLFGH-UHFFFAOYSA-N
MW307.59 g/mol
LogP2.65
Rot. Bonds2

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

1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine (PubChem CID 117492577) has the molecular formula C11H13BrClFN2 and a molecular weight of 307.59 g/mol. Its IUPAC name is 1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine
PubChem CID117492577
Molecular FormulaC11H13BrClFN2
Molecular Weight307.59 g/mol
Exact Mass305.99
IUPAC Name1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine
SMILESFc1cc(Cl)c(CN2CCNCC2)cc1Br
InChIInChI=1S/C11H13BrClFN2/c12-9-5-8(10(13)6-11(9)14)7-16-3-1-15-2-4-16/h5-6,15H,1-4,7H2
InChIKeyNEAHXXWVALLFGH-UHFFFAOYSA-N
XLogP2.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.59
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromo-2,5-difluorophenyl)methyl]piperazine
CID 117470195
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 23289937
1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine
CID 117395459
1-[2-(4-bromo-2-chloro-5-fluorophenoxy)ethyl]piperazine
CID 114270917
1-[(2,4-difluorophenyl)methyl]piperazine;hydrochloride
CID 90039977
1-[(2-bromo-3-chloro-6-fluorophenyl)methyl]piperazine
CID 117492571
1-[(3-bromo-2-fluorophenyl)methyl]piperazine
CID 83744163
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115
1-[(2-chloro-4-methoxyphenyl)methyl]piperazine
CID 5037695
1-[(2-bromo-4,5-dimethylphenyl)methyl]piperazine
CID 82553993
1-[(2-chloro-5-methoxy-4-methylphenyl)methyl]piperazine
CID 117390256
1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine
CID 117395462

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine (CID 117492577) is 1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine is Fc1cc(Cl)c(CN2CCNCC2)cc1Br.
What is the InChIKey of 1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine?
The InChIKey is NEAHXXWVALLFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClFN2/c12-9-5-8(10(13)6-11(9)14)7-16-3-1-15-2-4-16/h5-6,15H,1-4,7H2.
What are the key properties of 1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine?
1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine has a molecular weight of 307.59 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 117492577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).