1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine

C14H20BrClFN3 — CID 106762883

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine
SMILESCN1CCN(C)C(CC(N)c2ccc(Br)c(Cl)c2F)C1
InChIInChI=1S/C14H20BrClFN3/c1-19-5-6-20(2)9(8-19)7-12(18)10-3-4-11(15)13(16)14(10)17/h3-4,9,12H,5-8,18H2,1-2H3
InChIKeyTXOBTTLTAYACRP-UHFFFAOYSA-N
MW364.69 g/mol
LogP2.88
Rot. Bonds3

About 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine

1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine (PubChem CID 106762883) has the molecular formula C14H20BrClFN3 and a molecular weight of 364.69 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine
PubChem CID106762883
Molecular FormulaC14H20BrClFN3
Molecular Weight364.69 g/mol
Exact Mass363.05
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine
SMILESCN1CCN(C)C(CC(N)c2ccc(Br)c(Cl)c2F)C1
InChIInChI=1S/C14H20BrClFN3/c1-19-5-6-20(2)9(8-19)7-12(18)10-3-4-11(15)13(16)14(10)17/h3-4,9,12H,5-8,18H2,1-2H3
InChIKeyTXOBTTLTAYACRP-UHFFFAOYSA-N
XLogP2.88
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.69
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine
CID 106764537
1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine
CID 106764719
2-(1,4-dimethylpiperazin-2-yl)-1-(2-ethoxyphenyl)ethanamine
CID 115415033
3-[1-amino-2-(1,4-dimethylpiperazin-2-yl)ethyl]pyridin-4-amine
CID 113305502
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine
CID 114659608
2-(1,4-dimethylpiperazin-2-yl)-1-(4-ethylphenyl)ethanamine
CID 115415177
1-(2,6-difluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-amine
CID 114932554
1-(1,4-dimethylpiperazin-2-yl)propan-2-amine
CID 115415048
[1-(2,3-difluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethyl]hydrazine
CID 105260157
1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine
CID 106762589
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2,6-difluorophenyl)ethanamine
CID 106764407
2-(1,4-dimethylpiperazin-2-yl)-1-(5-fluoro-2-methylphenyl)ethanol
CID 115414890

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine (CID 106762883) is 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine is CN1CCN(C)C(CC(N)c2ccc(Br)c(Cl)c2F)C1.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine?
The InChIKey is TXOBTTLTAYACRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClFN3/c1-19-5-6-20(2)9(8-19)7-12(18)10-3-4-11(15)13(16)14(10)17/h3-4,9,12H,5-8,18H2,1-2H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine?
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine has a molecular weight of 364.69 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine is sourced from PubChem (CID 106762883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).