1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride

C15H22BrClF2N2 — CID 171170030

IUPAC1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
SMILESCC(C)C[C@H](c1c(F)ccc(Br)c1F)N1CCNCC1.Cl
InChIInChI=1S/C15H21BrF2N2.ClH/c1-10(2)9-13(20-7-5-19-6-8-20)14-12(17)4-3-11(16)15(14)18;/h3-4,10,13,19H,5-9H2,1-2H3;1H/t13-;/m1./s1
InChIKeyXUOZRBFWCSFQLI-BTQNPOSSSA-N
MW383.71 g/mol
LogP4.14
Rot. Bonds4

About 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride

1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride (PubChem CID 171170030) has the molecular formula C15H22BrClF2N2 and a molecular weight of 383.71 g/mol. Its IUPAC name is 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
PubChem CID171170030
Molecular FormulaC15H22BrClF2N2
Molecular Weight383.71 g/mol
Exact Mass382.06
IUPAC Name1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
SMILESCC(C)C[C@H](c1c(F)ccc(Br)c1F)N1CCNCC1.Cl
InChIInChI=1S/C15H21BrF2N2.ClH/c1-10(2)9-13(20-7-5-19-6-8-20)14-12(17)4-3-11(16)15(14)18;/h3-4,10,13,19H,5-9H2,1-2H3;1H/t13-;/m1./s1
InChIKeyXUOZRBFWCSFQLI-BTQNPOSSSA-N
XLogP4.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.71
LogP ≤ 54.14
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)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171179550
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine
CID 171176160
(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171173640
1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171167759
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171166241
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine
CID 171169983
1-[(1R)-1-(2,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171169542
(3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173643
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171164711
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171171568
(4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174419
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171277712

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride (CID 171170030) is 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride is CC(C)C[C@H](c1c(F)ccc(Br)c1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride?
The InChIKey is XUOZRBFWCSFQLI-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H21BrF2N2.ClH/c1-10(2)9-13(20-7-5-19-6-8-20)14-12(17)4-3-11(16)15(14)18;/h3-4,10,13,19H,5-9H2,1-2H3;1H/t13-;/m1./s1.
What are the key properties of 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride?
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride has a molecular weight of 383.71 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride is sourced from PubChem (CID 171170030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).