1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine

C11H13Cl3FN3 — CID 171290179

IUPAC1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine
SMILESFC[C@H](c1c(Cl)cnc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C11H13Cl3FN3/c12-7-6-17-11(14)10(13)9(7)8(5-15)18-3-1-16-2-4-18/h6,8,16H,1-5H2/t8-/m1/s1
InChIKeyPIJAIDBVEDLFSE-MRVPVSSYSA-N
MW312.60 g/mol
LogP2.96
Rot. Bonds3

About 1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine

1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine (PubChem CID 171290179) has the molecular formula C11H13Cl3FN3 and a molecular weight of 312.60 g/mol. Its IUPAC name is 1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine
PubChem CID171290179
Molecular FormulaC11H13Cl3FN3
Molecular Weight312.60 g/mol
Exact Mass311.02
IUPAC Name1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine
SMILESFC[C@H](c1c(Cl)cnc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C11H13Cl3FN3/c12-7-6-17-11(14)10(13)9(7)8(5-15)18-3-1-16-2-4-18/h6,8,16H,1-5H2/t8-/m1/s1
InChIKeyPIJAIDBVEDLFSE-MRVPVSSYSA-N
XLogP2.96
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.60
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butyl]piperazine;dihydrochloride
CID 171303657
(3S)-3-piperazin-1-yl-3-(2,3,5-trichloro-4-pyridinyl)propanenitrile;dihydrochloride
CID 171306055
1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride
CID 171182196
1-[(1R)-1-(2,3,5-trichloro-4-pyridinyl)prop-2-enyl]piperazine
CID 171290173
1-[(1S)-2,2-dimethyl-1-(2,3,5-trichloro-4-pyridinyl)propyl]piperazine
CID 171277578
1-[(R)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine
CID 171290183
1-[(S)-cyclopropyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine;dihydrochloride
CID 171277559
1-[(R)-cyclopentyl-(2,3,5-trichloro-4-pyridinyl)methyl]piperazine
CID 171290187
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182007
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171292643
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182629
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182025

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine?
The IUPAC name of 1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine (CID 171290179) is 1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine.
What is the SMILES notation for 1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine?
The canonical SMILES for 1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine is FC[C@H](c1c(Cl)cnc(Cl)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine?
The InChIKey is PIJAIDBVEDLFSE-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13Cl3FN3/c12-7-6-17-11(14)10(13)9(7)8(5-15)18-3-1-16-2-4-18/h6,8,16H,1-5H2/t8-/m1/s1.
What are the key properties of 1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine?
1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine has a molecular weight of 312.60 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine is sourced from PubChem (CID 171290179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).