2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline

C15H15ClF3N3 — CID 171296091

IUPAC2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline
SMILESFC(F)(F)[C@H](c1cc2ccccc2nc1Cl)N1CCNCC1
InChIInChI=1S/C15H15ClF3N3/c16-14-11(9-10-3-1-2-4-12(10)21-14)13(15(17,18)19)22-7-5-20-6-8-22/h1-4,9,13,20H,5-8H2/t13-/m0/s1
InChIKeyQZSJOBPHCLXFFD-ZDUSSCGKSA-N
MW329.75 g/mol
LogP3.40
Rot. Bonds2

About 2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline

2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline (PubChem CID 171296091) has the molecular formula C15H15ClF3N3 and a molecular weight of 329.75 g/mol. Its IUPAC name is 2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline.

Molecular Properties

Compound Name2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline
PubChem CID171296091
Molecular FormulaC15H15ClF3N3
Molecular Weight329.75 g/mol
Exact Mass329.09
IUPAC Name2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline
SMILESFC(F)(F)[C@H](c1cc2ccccc2nc1Cl)N1CCNCC1
InChIInChI=1S/C15H15ClF3N3/c16-14-11(9-10-3-1-2-4-12(10)21-14)13(15(17,18)19)22-7-5-20-6-8-22/h1-4,9,13,20H,5-8H2/t13-/m0/s1
InChIKeyQZSJOBPHCLXFFD-ZDUSSCGKSA-N
XLogP3.40
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 53.40
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

2-chloro-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]quinoline
CID 171303150
2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride
CID 171303153
2-chloro-3-[(1R)-1-piperazin-1-ylpropyl]quinoline;dihydrochloride
CID 171296088
1-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171180957
2-chloro-3-[(1R)-4-methyl-1-piperazin-1-ylpentyl]quinoline
CID 171311279
2-chloro-3-[(1R)-1-piperazin-1-ylhexyl]quinoline
CID 171308399
1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179102
1-[(1S)-1-(2-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285753
1-[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178960
1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171174920
1-[(1R)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178275
1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285064

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline?
The IUPAC name of 2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline (CID 171296091) is 2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline.
What is the SMILES notation for 2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline?
The canonical SMILES for 2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline is FC(F)(F)[C@H](c1cc2ccccc2nc1Cl)N1CCNCC1.
What is the InChIKey of 2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline?
The InChIKey is QZSJOBPHCLXFFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15ClF3N3/c16-14-11(9-10-3-1-2-4-12(10)21-14)13(15(17,18)19)22-7-5-20-6-8-22/h1-4,9,13,20H,5-8H2/t13-/m0/s1.
What are the key properties of 2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline?
2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline has a molecular weight of 329.75 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline is sourced from PubChem (CID 171296091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).