(3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile

C13H15Br2N3 — CID 171307111

IUPAC(3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1cc(Br)cc(Br)c1)N1CCNCC1
InChIInChI=1S/C13H15Br2N3/c14-11-7-10(8-12(15)9-11)13(1-2-16)18-5-3-17-4-6-18/h7-9,13,17H,1,3-6H2/t13-/m1/s1
InChIKeyAIFPNKVLXRMHDB-CYBMUJFWSA-N
MW373.09 g/mol
LogP3.07
Rot. Bonds3

About (3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile

(3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171307111) has the molecular formula C13H15Br2N3 and a molecular weight of 373.09 g/mol. Its IUPAC name is (3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile
PubChem CID171307111
Molecular FormulaC13H15Br2N3
Molecular Weight373.09 g/mol
Exact Mass370.96
IUPAC Name(3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1cc(Br)cc(Br)c1)N1CCNCC1
InChIInChI=1S/C13H15Br2N3/c14-11-7-10(8-12(15)9-11)13(1-2-16)18-5-3-17-4-6-18/h7-9,13,17H,1,3-6H2/t13-/m1/s1
InChIKeyAIFPNKVLXRMHDB-CYBMUJFWSA-N
XLogP3.07
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.09
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306575
(3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306693
(3S)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306116
(3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306583
(3S)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306117
(2S)-2-(3,5-dibromophenyl)-2-piperazin-1-ylethanol
CID 171183163
(3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306803
1-[(1S)-1-(3,5-dibromophenyl)propyl]piperazine;dihydrochloride
CID 171282713
(3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305828
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
1-[(1R)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172593
1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167331

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile (CID 171307111) is (3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile is N#CC[C@H](c1cc(Br)cc(Br)c1)N1CCNCC1.
What is the InChIKey of (3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is AIFPNKVLXRMHDB-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15Br2N3/c14-11-7-10(8-12(15)9-11)13(1-2-16)18-5-3-17-4-6-18/h7-9,13,17H,1,3-6H2/t13-/m1/s1.
What are the key properties of (3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile?
(3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 373.09 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171307111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).