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

C13H17BrCl2FN3 — CID 171306035

IUPAC(3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1cccc(F)c1Br)N1CCNCC1
InChIInChI=1S/C13H15BrFN3.2ClH/c14-13-10(2-1-3-11(13)15)12(4-5-16)18-8-6-17-7-9-18;;/h1-3,12,17H,4,6-9H2;2*1H/t12-;;/m0../s1
InChIKeyNRGXCRPFDHJCFX-LTCKWSDVSA-N
MW385.11 g/mol
LogP3.29
Rot. Bonds3

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

(3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306035) has the molecular formula C13H17BrCl2FN3 and a molecular weight of 385.11 g/mol. Its IUPAC name is (3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306035
Molecular FormulaC13H17BrCl2FN3
Molecular Weight385.11 g/mol
Exact Mass383.00
IUPAC Name(3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1cccc(F)c1Br)N1CCNCC1
InChIInChI=1S/C13H15BrFN3.2ClH/c14-13-10(2-1-3-11(13)15)12(4-5-16)18-8-6-17-7-9-18;;/h1-3,12,17H,4,6-9H2;2*1H/t12-;;/m0../s1
InChIKeyNRGXCRPFDHJCFX-LTCKWSDVSA-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

(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306004
1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171164385
1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171289859
1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine
CID 171310131
(3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306208
(3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305955
1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171289876
(3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306157
(3S)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306117
(3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306047
(3R)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306792
(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306230

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306035) is (3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cl.Cl.N#CC[C@@H](c1cccc(F)c1Br)N1CCNCC1.
What is the InChIKey of (3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is NRGXCRPFDHJCFX-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H15BrFN3.2ClH/c14-13-10(2-1-3-11(13)15)12(4-5-16)18-8-6-17-7-9-18;;/h1-3,12,17H,4,6-9H2;2*1H/t12-;;/m0../s1.
What are the key properties of (3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-(2-bromo-3-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-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).