1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride

C15H23Cl2F3N2 — CID 171305299

IUPAC1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1c(F)cc(F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21F3N2.2ClH/c1-3-10(2)15(20-6-4-19-5-7-20)14-12(17)8-11(16)9-13(14)18;;/h8-10,15,19H,3-7H2,1-2H3;2*1H/t10?,15-;;/m0../s1
InChIKeyFPXCPTRVKBGWNX-KNLXBKFMSA-N
MW359.26 g/mol
LogP3.94
Rot. Bonds4

About 1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride

1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride (PubChem CID 171305299) has the molecular formula C15H23Cl2F3N2 and a molecular weight of 359.26 g/mol. Its IUPAC name is 1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride
PubChem CID171305299
Molecular FormulaC15H23Cl2F3N2
Molecular Weight359.26 g/mol
Exact Mass358.12
IUPAC Name1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1c(F)cc(F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21F3N2.2ClH/c1-3-10(2)15(20-6-4-19-5-7-20)14-12(17)8-11(16)9-13(14)18;;/h8-10,15,19H,3-7H2,1-2H3;2*1H/t10?,15-;;/m0../s1
InChIKeyFPXCPTRVKBGWNX-KNLXBKFMSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-2-methyl-1-(2,4,6-trifluorophenyl)pentyl]piperazine;hydrochloride
CID 171169865
1-[(1S)-2-methyl-1-(2,3,5-trifluorophenyl)butyl]piperazine
CID 171305310
1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305031
1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride
CID 171304731
1-[(1R)-1-(2,4,6-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171169950
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171304931
1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305039
1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304499
1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine
CID 171305480
1-[(1S)-1-(2,5-difluorophenyl)-2-methylbutyl]piperazine
CID 171305268
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304375
1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-2-methylpentyl]piperazine
CID 171170472

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride (CID 171305299) is 1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride is CCC(C)[C@@H](c1c(F)cc(F)cc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride?
The InChIKey is FPXCPTRVKBGWNX-KNLXBKFMSA-N. The full InChI is InChI=1S/C15H21F3N2.2ClH/c1-3-10(2)15(20-6-4-19-5-7-20)14-12(17)8-11(16)9-13(14)18;;/h8-10,15,19H,3-7H2,1-2H3;2*1H/t10?,15-;;/m0../s1.
What are the key properties of 1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride?
1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride has a molecular weight of 359.26 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171305299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).