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

C13H15Cl2N3 — CID 171306693

IUPAC(3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1cc(Cl)cc(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H15Cl2N3/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
InChIKeyZCRNFJHOCVKBKT-CYBMUJFWSA-N
MW284.19 g/mol
LogP2.85
Rot. Bonds3

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

(3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171306693) has the molecular formula C13H15Cl2N3 and a molecular weight of 284.19 g/mol. Its IUPAC name is (3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
PubChem CID171306693
Molecular FormulaC13H15Cl2N3
Molecular Weight284.19 g/mol
Exact Mass283.06
IUPAC Name(3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1cc(Cl)cc(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H15Cl2N3/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
InChIKeyZCRNFJHOCVKBKT-CYBMUJFWSA-N
XLogP2.85
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307111
(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306644
(3R)-3-(4-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307018
(3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306583
(3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306803
(3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307173
(3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305828
(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305945
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
1-[(1S)-1-(3,5-dichlorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171179011
(3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307003
(3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306414

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile (CID 171306693) is (3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile is N#CC[C@H](c1cc(Cl)cc(Cl)c1)N1CCNCC1.
What is the InChIKey of (3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is ZCRNFJHOCVKBKT-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15Cl2N3/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-dichlorophenyl)-3-piperazin-1-ylpropanenitrile?
(3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 284.19 g/mol, XLogP of 2.85, 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-dichlorophenyl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).