1-(4-bromo-3-chloro-2-fluorophenyl)-3-methylpiperazine

C11H13BrClFN2 — CID 106763307

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-3-methylpiperazine
SMILESCC1CN(c2ccc(Br)c(Cl)c2F)CCN1
InChIInChI=1S/C11H13BrClFN2/c1-7-6-16(5-4-15-7)9-3-2-8(12)10(13)11(9)14/h2-3,7,15H,4-6H2,1H3
InChIKeyTYPUJNWGKNDQMB-UHFFFAOYSA-N
MW307.59 g/mol
LogP3.04
Rot. Bonds1

About 1-(4-bromo-3-chloro-2-fluorophenyl)-3-methylpiperazine

1-(4-bromo-3-chloro-2-fluorophenyl)-3-methylpiperazine (PubChem CID 106763307) has the molecular formula C11H13BrClFN2 and a molecular weight of 307.59 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-3-methylpiperazine.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-3-methylpiperazine
PubChem CID106763307
Molecular FormulaC11H13BrClFN2
Molecular Weight307.59 g/mol
Exact Mass305.99
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-3-methylpiperazine
SMILESCC1CN(c2ccc(Br)c(Cl)c2F)CCN1
InChIInChI=1S/C11H13BrClFN2/c1-7-6-16(5-4-15-7)9-3-2-8(12)10(13)11(9)14/h2-3,7,15H,4-6H2,1H3
InChIKeyTYPUJNWGKNDQMB-UHFFFAOYSA-N
XLogP3.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-3-methylpiperazine?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-3-methylpiperazine (CID 106763307) is 1-(4-bromo-3-chloro-2-fluorophenyl)-3-methylpiperazine.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-3-methylpiperazine?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-3-methylpiperazine is CC1CN(c2ccc(Br)c(Cl)c2F)CCN1.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-3-methylpiperazine?
The InChIKey is TYPUJNWGKNDQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClFN2/c1-7-6-16(5-4-15-7)9-3-2-8(12)10(13)11(9)14/h2-3,7,15H,4-6H2,1H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-3-methylpiperazine?
1-(4-bromo-3-chloro-2-fluorophenyl)-3-methylpiperazine has a molecular weight of 307.59 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-3-methylpiperazine is sourced from PubChem (CID 106763307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).