2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride

C17H21Cl3F3N3 — CID 171303153

IUPAC2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride
SMILESCl.Cl.FC(F)(F)CC[C@@H](c1cc2ccccc2nc1Cl)N1CCNCC1
InChIInChI=1S/C17H19ClF3N3.2ClH/c18-16-13(11-12-3-1-2-4-14(12)23-16)15(5-6-17(19,20)21)24-9-7-22-8-10-24;;/h1-4,11,15,22H,5-10H2;2*1H/t15-;;/m0../s1
InChIKeyNWEAZKXHXYYZHL-CKUXDGONSA-N
MW430.73 g/mol
LogP5.02
Rot. Bonds4

About 2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride

2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride (PubChem CID 171303153) has the molecular formula C17H21Cl3F3N3 and a molecular weight of 430.73 g/mol. Its IUPAC name is 2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride.

Molecular Properties

Compound Name2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride
PubChem CID171303153
Molecular FormulaC17H21Cl3F3N3
Molecular Weight430.73 g/mol
Exact Mass429.08
IUPAC Name2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride
SMILESCl.Cl.FC(F)(F)CC[C@@H](c1cc2ccccc2nc1Cl)N1CCNCC1
InChIInChI=1S/C17H19ClF3N3.2ClH/c18-16-13(11-12-3-1-2-4-14(12)23-16)15(5-6-17(19,20)21)24-9-7-22-8-10-24;;/h1-4,11,15,22H,5-10H2;2*1H/t15-;;/m0../s1
InChIKeyNWEAZKXHXYYZHL-CKUXDGONSA-N
XLogP5.02
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.73
LogP ≤ 55.02
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-[(1R)-4-methyl-1-piperazin-1-ylpentyl]quinoline
CID 171311279
2-chloro-3-[(1R)-1-piperazin-1-ylpropyl]quinoline;dihydrochloride
CID 171296088
2-chloro-3-[(1R)-1-piperazin-1-ylhexyl]quinoline
CID 171308399
2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline
CID 171296091
1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302569
1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302275
1-[(1R)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl]piperazine;hydrochloride
CID 171168796
1-[(1R)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303637
1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162714
1-[(1R)-1-(2-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171169817
2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168760

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride?
The IUPAC name of 2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride (CID 171303153) is 2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride.
What is the SMILES notation for 2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride?
The canonical SMILES for 2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride is Cl.Cl.FC(F)(F)CC[C@@H](c1cc2ccccc2nc1Cl)N1CCNCC1.
What is the InChIKey of 2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride?
The InChIKey is NWEAZKXHXYYZHL-CKUXDGONSA-N. The full InChI is InChI=1S/C17H19ClF3N3.2ClH/c18-16-13(11-12-3-1-2-4-14(12)23-16)15(5-6-17(19,20)21)24-9-7-22-8-10-24;;/h1-4,11,15,22H,5-10H2;2*1H/t15-;;/m0../s1.
What are the key properties of 2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride?
2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride has a molecular weight of 430.73 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride is sourced from PubChem (CID 171303153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).