1-[(1S)-1-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride

C14H22BrCl2FN2 — CID 171276705

IUPAC1-[(1S)-1-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1cccc(Br)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20BrFN2.2ClH/c1-2-4-13(18-9-7-17-8-10-18)11-5-3-6-12(15)14(11)16;;/h3,5-6,13,17H,2,4,7-10H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyRRUCPGFXKIGSDR-GXKRWWSZSA-N
MW388.15 g/mol
LogP4.18
Rot. Bonds4

About 1-[(1S)-1-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride

1-[(1S)-1-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride (PubChem CID 171276705) has the molecular formula C14H22BrCl2FN2 and a molecular weight of 388.15 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride
PubChem CID171276705
Molecular FormulaC14H22BrCl2FN2
Molecular Weight388.15 g/mol
Exact Mass386.03
IUPAC Name1-[(1S)-1-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1cccc(Br)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20BrFN2.2ClH/c1-2-4-13(18-9-7-17-8-10-18)11-5-3-6-12(15)14(11)16;;/h3,5-6,13,17H,2,4,7-10H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyRRUCPGFXKIGSDR-GXKRWWSZSA-N
XLogP4.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.15
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride
CID 171163924
1-[(1S)-1-(3-bromo-2-fluorophenyl)propyl]piperazine;dihydrochloride
CID 171276688
1-[(1R)-1-(2,3-difluorophenyl)butyl]piperazine
CID 171169482
1-[(1R)-1-(3-bromo-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171289332
1-[(1R)-1-(3-bromo-2-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171175772
1-[(1S)-1-(3-bromo-2-fluorophenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171276706
1-[(1S)-1-(2-fluoro-3-methoxyphenyl)butyl]piperazine
CID 171164843
1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine
CID 171163917
2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162750
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171287499
1-[(1R)-1-(2,3,4-trifluorophenyl)butyl]piperazine
CID 171170223
1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171163371

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride (CID 171276705) is 1-[(1S)-1-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride is CCC[C@@H](c1cccc(Br)c1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride?
The InChIKey is RRUCPGFXKIGSDR-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H20BrFN2.2ClH/c1-2-4-13(18-9-7-17-8-10-18)11-5-3-6-12(15)14(11)16;;/h3,5-6,13,17H,2,4,7-10H2,1H3;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride?
1-[(1S)-1-(3-bromo-2-fluorophenyl)butyl]piperazine;dihydrochloride has a molecular weight of 388.15 g/mol, XLogP of 4.18, 4 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-fluorophenyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171276705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).