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

C14H18Cl2F6N2 — CID 171303885

IUPAC1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(F)c([C@@H](CCC(F)(F)F)N2CCNCC2)cc1F
InChIInChI=1S/C14H16F6N2.2ClH/c15-10-8-12(17)11(16)7-9(10)13(1-2-14(18,19)20)22-5-3-21-4-6-22;;/h7-8,13,21H,1-6H2;2*1H/t13-;;/m1../s1
InChIKeyPNMNHGOIYVNDLH-FFXKMJQXSA-N
MW399.21 g/mol
LogP4.24
Rot. Bonds4

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

1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride (PubChem CID 171303885) has the molecular formula C14H18Cl2F6N2 and a molecular weight of 399.21 g/mol. Its IUPAC name is 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride
PubChem CID171303885
Molecular FormulaC14H18Cl2F6N2
Molecular Weight399.21 g/mol
Exact Mass398.08
IUPAC Name1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(F)c([C@@H](CCC(F)(F)F)N2CCNCC2)cc1F
InChIInChI=1S/C14H16F6N2.2ClH/c15-10-8-12(17)11(16)7-9(10)13(1-2-14(18,19)20)22-5-3-21-4-6-22;;/h7-8,13,21H,1-6H2;2*1H/t13-;;/m1../s1
InChIKeyPNMNHGOIYVNDLH-FFXKMJQXSA-N
XLogP4.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 54.24
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)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine
CID 171171915
1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-5-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303191
1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302569
1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302451
1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166361
1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine
CID 171172693
1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171292983
(2S)-2-piperazin-1-yl-2-(2,4,5-trifluorophenyl)ethanol
CID 171173945
1-[(1S)-1-(2,4,5-trifluorophenyl)pentyl]piperazine
CID 171166542
1-[(1R)-1-(2-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171169817
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride
CID 171302665
1-[(1S)-1-(2-bromo-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302555

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride (CID 171303885) is 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride is Cl.Cl.Fc1cc(F)c([C@@H](CCC(F)(F)F)N2CCNCC2)cc1F.
What is the InChIKey of 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride?
The InChIKey is PNMNHGOIYVNDLH-FFXKMJQXSA-N. The full InChI is InChI=1S/C14H16F6N2.2ClH/c15-10-8-12(17)11(16)7-9(10)13(1-2-14(18,19)20)22-5-3-21-4-6-22;;/h7-8,13,21H,1-6H2;2*1H/t13-;;/m1../s1.
What are the key properties of 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride?
1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride has a molecular weight of 399.21 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).