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

C16H17ClF3N3 — CID 171303150

IUPAC2-chloro-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]quinoline
SMILESFC(F)(F)C[C@@H](c1cc2ccccc2nc1Cl)N1CCNCC1
InChIInChI=1S/C16H17ClF3N3/c17-15-12(9-11-3-1-2-4-13(11)22-15)14(10-16(18,19)20)23-7-5-21-6-8-23/h1-4,9,14,21H,5-8,10H2/t14-/m0/s1
InChIKeyYPAHQDYEWGUXOH-AWEZNQCLSA-N
MW343.78 g/mol
LogP3.79
Rot. Bonds3

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

2-chloro-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]quinoline (PubChem CID 171303150) has the molecular formula C16H17ClF3N3 and a molecular weight of 343.78 g/mol. Its IUPAC name is 2-chloro-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]quinoline.

Molecular Properties

Compound Name2-chloro-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]quinoline
PubChem CID171303150
Molecular FormulaC16H17ClF3N3
Molecular Weight343.78 g/mol
Exact Mass343.11
IUPAC Name2-chloro-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]quinoline
SMILESFC(F)(F)C[C@@H](c1cc2ccccc2nc1Cl)N1CCNCC1
InChIInChI=1S/C16H17ClF3N3/c17-15-12(9-11-3-1-2-4-13(11)22-15)14(10-16(18,19)20)23-7-5-21-6-8-23/h1-4,9,14,21H,5-8,10H2/t14-/m0/s1
InChIKeyYPAHQDYEWGUXOH-AWEZNQCLSA-N
XLogP3.79
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.78
LogP ≤ 53.79
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)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride
CID 171303153
2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline
CID 171296091
2-chloro-3-[(1R)-1-piperazin-1-ylpropyl]quinoline;dihydrochloride
CID 171296088
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-[(1S)-1-(2-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
CID 171302356
1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163680
1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303036
1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302274
1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162720
1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303000
1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
CID 171167067

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]quinoline?
The IUPAC name of 2-chloro-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]quinoline (CID 171303150) is 2-chloro-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]quinoline.
What is the SMILES notation for 2-chloro-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]quinoline?
The canonical SMILES for 2-chloro-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]quinoline is FC(F)(F)C[C@@H](c1cc2ccccc2nc1Cl)N1CCNCC1.
What is the InChIKey of 2-chloro-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]quinoline?
The InChIKey is YPAHQDYEWGUXOH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17ClF3N3/c17-15-12(9-11-3-1-2-4-13(11)22-15)14(10-16(18,19)20)23-7-5-21-6-8-23/h1-4,9,14,21H,5-8,10H2/t14-/m0/s1.
What are the key properties of 2-chloro-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]quinoline?
2-chloro-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]quinoline has a molecular weight of 343.78 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]quinoline is sourced from PubChem (CID 171303150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).