1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride

C13H18BrCl2FN2 — CID 171163964

IUPAC1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1cc(Cl)ccc1Br)N1CCNCC1
InChIInChI=1S/C13H17BrClFN2.ClH/c14-12-2-1-10(15)9-11(12)13(3-4-16)18-7-5-17-6-8-18;/h1-2,9,13,17H,3-8H2;1H/t13-;/m0./s1
InChIKeyRNNNRXZXVHERDP-ZOWNYOTGSA-N
MW372.11 g/mol
LogP3.83
Rot. Bonds4

About 1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride

1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride (PubChem CID 171163964) has the molecular formula C13H18BrCl2FN2 and a molecular weight of 372.11 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride
PubChem CID171163964
Molecular FormulaC13H18BrCl2FN2
Molecular Weight372.11 g/mol
Exact Mass370.00
IUPAC Name1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1cc(Cl)ccc1Br)N1CCNCC1
InChIInChI=1S/C13H17BrClFN2.ClH/c14-12-2-1-10(15)9-11(12)13(3-4-16)18-7-5-17-6-8-18;/h1-2,9,13,17H,3-8H2;1H/t13-;/m0./s1
InChIKeyRNNNRXZXVHERDP-ZOWNYOTGSA-N
XLogP3.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.11
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine
CID 171163975
4-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol
CID 171167978
1-[(1R)-1-(4-chloro-2-fluorophenyl)-3-fluoropropyl]piperazine
CID 171169195
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171169936
1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181808
1-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171170804
1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171169392
2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol
CID 66155694
1-[(1S)-1-(4-bromo-2-chlorophenyl)-3-fluoropropyl]piperazine
CID 171164041
1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171163574
1-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]piperazine;dihydrochloride
CID 171289338
1-[(1S)-1-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine
CID 171163112

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride (CID 171163964) is 1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride is Cl.FCC[C@@H](c1cc(Cl)ccc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride?
The InChIKey is RNNNRXZXVHERDP-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H17BrClFN2.ClH/c14-12-2-1-10(15)9-11(12)13(3-4-16)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-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride?
1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride has a molecular weight of 372.11 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171163964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).