1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride

C15H22Cl2F4N2 — CID 171302665

IUPAC1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride
SMILESCc1ccc(F)cc1[C@H](CCC(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20F4N2.2ClH/c1-11-2-3-12(16)10-13(11)14(4-5-15(17,18)19)21-8-6-20-7-9-21;;/h2-3,10,14,20H,4-9H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyLTHKSTMBPWSYKY-UTLKBRERSA-N
MW377.25 g/mol
LogP4.27
Rot. Bonds4

About 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride

1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride (PubChem CID 171302665) has the molecular formula C15H22Cl2F4N2 and a molecular weight of 377.25 g/mol. Its IUPAC name is 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride
PubChem CID171302665
Molecular FormulaC15H22Cl2F4N2
Molecular Weight377.25 g/mol
Exact Mass376.11
IUPAC Name1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride
SMILESCc1ccc(F)cc1[C@H](CCC(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20F4N2.2ClH/c1-11-2-3-12(16)10-13(11)14(4-5-15(17,18)19)21-8-6-20-7-9-21;;/h2-3,10,14,20H,4-9H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyLTHKSTMBPWSYKY-UTLKBRERSA-N
XLogP4.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine
CID 171169673
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine
CID 171164341
1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171173102
(3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174303
1-[(1R)-1-(5-fluoro-2-methylphenyl)pentyl]piperazine;dihydrochloride
CID 171307766
1-[(1R)-1-(2-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171169817
1-[(1S)-1-(2-bromo-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302555
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride
CID 171164790
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171171999
1-[(1R)-3,3,3-trifluoro-1-(4-fluoro-2-methylphenyl)propyl]piperazine;hydrochloride
CID 171168966
1-[(1S)-4,4,4-trifluoro-1-(4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171302367
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166538

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride (CID 171302665) is 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride is Cc1ccc(F)cc1[C@H](CCC(F)(F)F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride?
The InChIKey is LTHKSTMBPWSYKY-UTLKBRERSA-N. The full InChI is InChI=1S/C15H20F4N2.2ClH/c1-11-2-3-12(16)10-13(11)14(4-5-15(17,18)19)21-8-6-20-7-9-21;;/h2-3,10,14,20H,4-9H2,1H3;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride?
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride has a molecular weight of 377.25 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).