1-(4-bromo-2,3-dichlorophenyl)-2,5-di(propan-2-yl)piperazine

C16H23BrCl2N2 — CID 107794416

IUPAC1-(4-bromo-2,3-dichlorophenyl)-2,5-di(propan-2-yl)piperazine
SMILESCC(C)C1CN(c2ccc(Br)c(Cl)c2Cl)C(C(C)C)CN1
InChIInChI=1S/C16H23BrCl2N2/c1-9(2)12-8-21(14(7-20-12)10(3)4)13-6-5-11(17)15(18)16(13)19/h5-6,9-10,12,14,20H,7-8H2,1-4H3
InChIKeyFKXHPYXWBORGJL-UHFFFAOYSA-N
MW394.18 g/mol
LogP5.21
Rot. Bonds3

About 1-(4-bromo-2,3-dichlorophenyl)-2,5-di(propan-2-yl)piperazine

1-(4-bromo-2,3-dichlorophenyl)-2,5-di(propan-2-yl)piperazine (PubChem CID 107794416) has the molecular formula C16H23BrCl2N2 and a molecular weight of 394.18 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dichlorophenyl)-2,5-di(propan-2-yl)piperazine.

Molecular Properties

Compound Name1-(4-bromo-2,3-dichlorophenyl)-2,5-di(propan-2-yl)piperazine
PubChem CID107794416
Molecular FormulaC16H23BrCl2N2
Molecular Weight394.18 g/mol
Exact Mass392.04
IUPAC Name1-(4-bromo-2,3-dichlorophenyl)-2,5-di(propan-2-yl)piperazine
SMILESCC(C)C1CN(c2ccc(Br)c(Cl)c2Cl)C(C(C)C)CN1
InChIInChI=1S/C16H23BrCl2N2/c1-9(2)12-8-21(14(7-20-12)10(3)4)13-6-5-11(17)15(18)16(13)19/h5-6,9-10,12,14,20H,7-8H2,1-4H3
InChIKeyFKXHPYXWBORGJL-UHFFFAOYSA-N
XLogP5.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.18
LogP ≤ 55.21
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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Related Compounds

4-bromo-2,3-dichloro-N-methylaniline
CID 104589247
1-(4-Bromo-3-chloro-2-fluorophenyl)-3-methylpiperazine
CID 106763307
4-bromo-2,3-dichloro-N-[3-(trifluoromethyl)cyclohexyl]aniline
CID 107787770
4-bromo-2,3-dichloro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 107787783
4-bromo-2,3-dichloro-N-(1,1-difluoropropan-2-yl)aniline
CID 107787808
N-(4-bromo-2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 107787989
4-bromo-2,3-dichloro-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 107788043
4-bromo-2,3-dichloro-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 107788078
4-bromo-2,3-dichloro-N-(3-fluoropropyl)aniline
CID 107788830
4-bromo-2,3-dichloro-N-(2,2-difluoroethyl)aniline
CID 107788870
4-bromo-2,3-dichloro-N-(2,2,2-trifluoroethyl)aniline
CID 107788901
4-bromo-2,3-dichloro-N-(3,3,3-trifluoropropyl)aniline
CID 107788919

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)-2,5-di(propan-2-yl)piperazine?
The IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)-2,5-di(propan-2-yl)piperazine (CID 107794416) is 1-(4-bromo-2,3-dichlorophenyl)-2,5-di(propan-2-yl)piperazine.
What is the SMILES notation for 1-(4-bromo-2,3-dichlorophenyl)-2,5-di(propan-2-yl)piperazine?
The canonical SMILES for 1-(4-bromo-2,3-dichlorophenyl)-2,5-di(propan-2-yl)piperazine is CC(C)C1CN(c2ccc(Br)c(Cl)c2Cl)C(C(C)C)CN1.
What is the InChIKey of 1-(4-bromo-2,3-dichlorophenyl)-2,5-di(propan-2-yl)piperazine?
The InChIKey is FKXHPYXWBORGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrCl2N2/c1-9(2)12-8-21(14(7-20-12)10(3)4)13-6-5-11(17)15(18)16(13)19/h5-6,9-10,12,14,20H,7-8H2,1-4H3.
What are the key properties of 1-(4-bromo-2,3-dichlorophenyl)-2,5-di(propan-2-yl)piperazine?
1-(4-bromo-2,3-dichlorophenyl)-2,5-di(propan-2-yl)piperazine has a molecular weight of 394.18 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-dichlorophenyl)-2,5-di(propan-2-yl)piperazine is sourced from PubChem (CID 107794416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).