1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride

C13H17Cl4F3N2 — CID 171303036

IUPAC1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)C[C@@H](c1ccc(Cl)cc1Cl)N1CCNCC1
InChIInChI=1S/C13H15Cl2F3N2.2ClH/c14-9-1-2-10(11(15)7-9)12(8-13(16,17)18)20-5-3-19-4-6-20;;/h1-2,7,12,19H,3-6,8H2;2*1H/t12-;;/m0../s1
InChIKeyYBOXIMMEQQAPEM-LTCKWSDVSA-N
MW400.10 g/mol
LogP4.74
Rot. Bonds3

About 1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride

1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride (PubChem CID 171303036) has the molecular formula C13H17Cl4F3N2 and a molecular weight of 400.10 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
PubChem CID171303036
Molecular FormulaC13H17Cl4F3N2
Molecular Weight400.10 g/mol
Exact Mass398.01
IUPAC Name1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)C[C@@H](c1ccc(Cl)cc1Cl)N1CCNCC1
InChIInChI=1S/C13H15Cl2F3N2.2ClH/c14-9-1-2-10(11(15)7-9)12(8-13(16,17)18)20-5-3-19-4-6-20;;/h1-2,7,12,19H,3-6,8H2;2*1H/t12-;;/m0../s1
InChIKeyYBOXIMMEQQAPEM-LTCKWSDVSA-N
XLogP4.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.10
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303000
1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163680
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302824
3-chloro-N,N-dimethyl-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride
CID 171304007
1-[(1R)-3,3,3-trifluoro-1-(2,3,4-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171303690
2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171162681
1-[(1S)-1-(2,4-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302360
1-[(1S)-1-(2,4-dichlorophenyl)butyl]piperazine;dihydrochloride
CID 171281865
1-[(1R)-1-(5-bromo-2-chlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303608
1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride
CID 171167843
1-[(1S)-2-cyclopropyl-1-(2,4-dichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171281867
1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302569

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride (CID 171303036) is 1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)C[C@@H](c1ccc(Cl)cc1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The InChIKey is YBOXIMMEQQAPEM-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H15Cl2F3N2.2ClH/c14-9-1-2-10(11(15)7-9)12(8-13(16,17)18)20-5-3-19-4-6-20;;/h1-2,7,12,19H,3-6,8H2;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride has a molecular weight of 400.10 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).