(3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C13H17BrCl2FN3 — CID 171305955

IUPAC(3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1cc(F)ccc1Br)N1CCNCC1
InChIInChI=1S/C13H15BrFN3.2ClH/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,3,5-8H2;2*1H/t13-;;/m0../s1
InChIKeyWRGSSAIXCYVJJV-GXKRWWSZSA-N
MW385.11 g/mol
LogP3.29
Rot. Bonds3

About (3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171305955) has the molecular formula C13H17BrCl2FN3 and a molecular weight of 385.11 g/mol. Its IUPAC name is (3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171305955
Molecular FormulaC13H17BrCl2FN3
Molecular Weight385.11 g/mol
Exact Mass383.00
IUPAC Name(3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1cc(F)ccc1Br)N1CCNCC1
InChIInChI=1S/C13H15BrFN3.2ClH/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,3,5-8H2;2*1H/t13-;;/m0../s1
InChIKeyWRGSSAIXCYVJJV-GXKRWWSZSA-N
XLogP3.29
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.11
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2-chloro-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306788
1-[(1R)-1-(2-bromo-5-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171275863
(3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305920
(3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306796
1-[(1S)-1-(2-bromo-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302555
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171288505
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171169211
(3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306811
1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171163773
1-[(1R)-1-(2-bromo-5-fluorophenyl)butyl]piperazine
CID 171169151
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288510

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171305955) is (3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cl.Cl.N#CC[C@@H](c1cc(F)ccc1Br)N1CCNCC1.
What is the InChIKey of (3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is WRGSSAIXCYVJJV-GXKRWWSZSA-N. The full InChI is InChI=1S/C13H15BrFN3.2ClH/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,3,5-8H2;2*1H/t13-;;/m0../s1.
What are the key properties of (3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 385.11 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171305955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).