1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride

C13H18BrClF2N2 — CID 171163574

IUPAC1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1ccc(Br)c(F)c1)N1CCNCC1
InChIInChI=1S/C13H17BrF2N2.ClH/c14-11-2-1-10(9-12(11)16)13(3-4-15)18-7-5-17-6-8-18;/h1-2,9,13,17H,3-8H2;1H/t13-;/m0./s1
InChIKeyWOSZDGCQKICCJH-ZOWNYOTGSA-N
MW355.65 g/mol
LogP3.32
Rot. Bonds4

About 1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride

1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride (PubChem CID 171163574) has the molecular formula C13H18BrClF2N2 and a molecular weight of 355.65 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride
PubChem CID171163574
Molecular FormulaC13H18BrClF2N2
Molecular Weight355.65 g/mol
Exact Mass354.03
IUPAC Name1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1ccc(Br)c(F)c1)N1CCNCC1
InChIInChI=1S/C13H17BrF2N2.ClH/c14-11-2-1-10(9-12(11)16)13(3-4-15)18-7-5-17-6-8-18;/h1-2,9,13,17H,3-8H2;1H/t13-;/m0./s1
InChIKeyWOSZDGCQKICCJH-ZOWNYOTGSA-N
XLogP3.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.65
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(4-bromo-3-fluorophenyl)butyl]piperazine
CID 171168943
1-[(1S)-1-(4-bromo-3-fluorophenyl)pentyl]piperazine;dihydrochloride
CID 171308863
1-[(1R)-1-(4-bromo-3-fluorophenyl)pentyl]piperazine;dihydrochloride
CID 171307566
1-[(1S)-1-(4-bromo-3-fluorophenyl)propyl]piperazine;dihydrochloride
CID 171275228
1-[(1R)-1-(4-bromo-3-fluorophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171287878
1-[(1R)-1-(4-bromo-3-fluorophenyl)propyl]piperazine
CID 171168921
1-[(1R)-1-(4-bromo-3-fluorophenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171168952
1-[(1R)-3-fluoro-1-(4-fluoro-3-methylphenyl)propyl]piperazine
CID 171169540
1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine
CID 171164913
1-[(1R)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine
CID 171170267
1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274621
1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171296260

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride (CID 171163574) is 1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride is Cl.FCC[C@@H](c1ccc(Br)c(F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride?
The InChIKey is WOSZDGCQKICCJH-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H17BrF2N2.ClH/c14-11-2-1-10(9-12(11)16)13(3-4-15)18-7-5-17-6-8-18;/h1-2,9,13,17H,3-8H2;1H/t13-;/m0./s1.
What are the key properties of 1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride?
1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride has a molecular weight of 355.65 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171163574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).