1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine

C12H15Cl3N2 — CID 171294593

IUPAC1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine
SMILESC[C@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C12H15Cl3N2/c1-8(17-6-4-16-5-7-17)11-9(13)2-3-10(14)12(11)15/h2-3,8,16H,4-7H2,1H3/t8-/m1/s1
InChIKeyXONQHZQDHYOZRI-MRVPVSSYSA-N
MW293.62 g/mol
LogP3.61
Rot. Bonds2

About 1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine

1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine (PubChem CID 171294593) has the molecular formula C12H15Cl3N2 and a molecular weight of 293.62 g/mol. Its IUPAC name is 1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine
PubChem CID171294593
Molecular FormulaC12H15Cl3N2
Molecular Weight293.62 g/mol
Exact Mass292.03
IUPAC Name1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine
SMILESC[C@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C12H15Cl3N2/c1-8(17-6-4-16-5-7-17)11-9(13)2-3-10(14)12(11)15/h2-3,8,16H,4-7H2,1H3/t8-/m1/s1
InChIKeyXONQHZQDHYOZRI-MRVPVSSYSA-N
XLogP3.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.62
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-2,2-dimethyl-1-(2,3,6-trichlorophenyl)propyl]piperazine;dihydrochloride
CID 171294626
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine
CID 171165963
1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171163132
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride
CID 171292637
1-[(1S)-1-(2,3-dichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171277279
1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171294601
1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride
CID 171182196
3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300154
1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171281979
3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300155
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)ethyl]piperazine
CID 171171913
(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
CID 171307072

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine?
The IUPAC name of 1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine (CID 171294593) is 1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine is C[C@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine?
The InChIKey is XONQHZQDHYOZRI-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15Cl3N2/c1-8(17-6-4-16-5-7-17)11-9(13)2-3-10(14)12(11)15/h2-3,8,16H,4-7H2,1H3/t8-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine?
1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine has a molecular weight of 293.62 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine is sourced from PubChem (CID 171294593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).