(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile

C13H14Cl3N3 — CID 171307072

IUPAC(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
SMILESN#CC[C@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C13H14Cl3N3/c14-9-1-2-10(15)13(16)12(9)11(3-4-17)19-7-5-18-6-8-19/h1-2,11,18H,3,5-8H2/t11-/m1/s1
InChIKeyZTGCQZWYAIJGKR-LLVKDONJSA-N
MW318.64 g/mol
LogP3.51
Rot. Bonds3

About (3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile

(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile (PubChem CID 171307072) has the molecular formula C13H14Cl3N3 and a molecular weight of 318.64 g/mol. Its IUPAC name is (3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
PubChem CID171307072
Molecular FormulaC13H14Cl3N3
Molecular Weight318.64 g/mol
Exact Mass317.03
IUPAC Name(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
SMILESN#CC[C@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C13H14Cl3N3/c14-9-1-2-10(15)13(16)12(9)11(3-4-17)19-7-5-18-6-8-19/h1-2,11,18H,3,5-8H2/t11-/m1/s1
InChIKeyZTGCQZWYAIJGKR-LLVKDONJSA-N
XLogP3.51
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171305748
(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306948
1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride
CID 171182196
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306955
(3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride
CID 171306055
(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306644
(3R)-3-(2-chloro-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306788
1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride
CID 171167220
(3R)-3-(4-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307018
(3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307173
1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine
CID 171282007
(3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306027

Frequently Asked Questions

What is the IUPAC name of (3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile?
The IUPAC name of (3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile (CID 171307072) is (3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile.
What is the SMILES notation for (3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile?
The canonical SMILES for (3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile is N#CC[C@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1.
What is the InChIKey of (3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile?
The InChIKey is ZTGCQZWYAIJGKR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14Cl3N3/c14-9-1-2-10(15)13(16)12(9)11(3-4-17)19-7-5-18-6-8-19/h1-2,11,18H,3,5-8H2/t11-/m1/s1.
What are the key properties of (3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile?
(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile has a molecular weight of 318.64 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile is sourced from PubChem (CID 171307072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).