1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride

C15H23BrCl2F2N2 — CID 171277709

IUPAC1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@@H](c1c(F)ccc(Br)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21BrF2N2.2ClH/c1-15(2,3)14(20-8-6-19-7-9-20)12-11(17)5-4-10(16)13(12)18;;/h4-5,14,19H,6-9H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyYPDGZSBLIKILKW-FMOMHUKBSA-N
MW420.17 g/mol
LogP4.56
Rot. Bonds2

About 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride

1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride (PubChem CID 171277709) has the molecular formula C15H23BrCl2F2N2 and a molecular weight of 420.17 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
PubChem CID171277709
Molecular FormulaC15H23BrCl2F2N2
Molecular Weight420.17 g/mol
Exact Mass418.04
IUPAC Name1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@@H](c1c(F)ccc(Br)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21BrF2N2.2ClH/c1-15(2,3)14(20-8-6-19-7-9-20)12-11(17)5-4-10(16)13(12)18;;/h4-5,14,19H,6-9H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyYPDGZSBLIKILKW-FMOMHUKBSA-N
XLogP4.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.17
LogP ≤ 54.56
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-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171164728
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171170095
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171290316
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine
CID 171166562
1-[(1S)-1-(2-bromo-6-fluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171163897
1-[(1R)-1-(2-bromo-6-fluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171169412
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride
CID 171297630
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine
CID 171169983
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171171613
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171179550
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171166459
1-[(1R)-1-(4-bromo-3-fluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171169028

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride (CID 171277709) is 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride is CC(C)(C)[C@@H](c1c(F)ccc(Br)c1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The InChIKey is YPDGZSBLIKILKW-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H21BrF2N2.2ClH/c1-15(2,3)14(20-8-6-19-7-9-20)12-11(17)5-4-10(16)13(12)18;;/h4-5,14,19H,6-9H2,1-3H3;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride has a molecular weight of 420.17 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171277709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).