1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride

C13H19Cl2F3N2 — CID 171292983

IUPAC1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
SMILESCC[C@H](c1cc(F)c(F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H17F3N2.2ClH/c1-2-13(18-5-3-17-4-6-18)9-7-11(15)12(16)8-10(9)14;;/h7-8,13,17H,2-6H2,1H3;2*1H/t13-;;/m1../s1
InChIKeyMQZNIAOCHWUPNK-FFXKMJQXSA-N
MW331.21 g/mol
LogP3.30
Rot. Bonds3

About 1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride

1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride (PubChem CID 171292983) has the molecular formula C13H19Cl2F3N2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
PubChem CID171292983
Molecular FormulaC13H19Cl2F3N2
Molecular Weight331.21 g/mol
Exact Mass330.09
IUPAC Name1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
SMILESCC[C@H](c1cc(F)c(F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H17F3N2.2ClH/c1-2-13(18-5-3-17-4-6-18)9-7-11(15)12(16)8-10(9)14;;/h7-8,13,17H,2-6H2,1H3;2*1H/t13-;;/m1../s1
InChIKeyMQZNIAOCHWUPNK-FFXKMJQXSA-N
XLogP3.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.30
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)-1-(2-fluoro-4,5-dimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171295369
(2S)-2-piperazin-1-yl-2-(2,4,5-trifluorophenyl)ethanol
CID 171173945
1-[(1S)-1-(2,5-difluorophenyl)propyl]piperazine;dihydrochloride
CID 171277042
1-[(1S)-1-(2,4,5-trifluorophenyl)pentyl]piperazine
CID 171166542
1-[(1S)-1-(5-chloro-2-fluorophenyl)propyl]piperazine
CID 96677014
1-[(1R)-1-(5-chloro-2-fluorophenyl)propyl]piperazine
CID 96677015
1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride
CID 171303885
1-[(1R)-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
CID 171172241
1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine
CID 171171915
1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine
CID 171305480
1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride
CID 171280439
1-[(1R)-1-(2,4,6-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171169950

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride (CID 171292983) is 1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride is CC[C@H](c1cc(F)c(F)cc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride?
The InChIKey is MQZNIAOCHWUPNK-FFXKMJQXSA-N. The full InChI is InChI=1S/C13H17F3N2.2ClH/c1-2-13(18-5-3-17-4-6-18)9-7-11(15)12(16)8-10(9)14;;/h7-8,13,17H,2-6H2,1H3;2*1H/t13-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride?
1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride has a molecular weight of 331.21 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride is sourced from PubChem (CID 171292983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).