1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride

C13H15Cl2F7N2 — CID 171288462

IUPAC1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc([C@H](N2CCNCC2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H13F7N2.2ClH/c14-10-2-1-8(7-9(10)12(15,16)17)11(13(18,19)20)22-5-3-21-4-6-22;;/h1-2,7,11,21H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyVPBMGJKWHBVBQO-IDMXKUIJSA-N
MW403.17 g/mol
LogP4.20
Rot. Bonds2

About 1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride

1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride (PubChem CID 171288462) has the molecular formula C13H15Cl2F7N2 and a molecular weight of 403.17 g/mol. Its IUPAC name is 1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
PubChem CID171288462
Molecular FormulaC13H15Cl2F7N2
Molecular Weight403.17 g/mol
Exact Mass402.05
IUPAC Name1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc([C@H](N2CCNCC2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H13F7N2.2ClH/c14-10-2-1-8(7-9(10)12(15,16)17)11(13(18,19)20)22-5-3-21-4-6-22;;/h1-2,7,11,21H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyVPBMGJKWHBVBQO-IDMXKUIJSA-N
XLogP4.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.17
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171274947
1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171288465
1-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171277142
(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171173554
1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171280114
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 171169179
1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171278008
1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171287544
1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride
CID 171177666
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171169186
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentyl]piperazine;hydrochloride
CID 171169221
6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171301961

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride (CID 171288462) is 1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride is Cl.Cl.Fc1ccc([C@H](N2CCNCC2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
The InChIKey is VPBMGJKWHBVBQO-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H13F7N2.2ClH/c14-10-2-1-8(7-9(10)12(15,16)17)11(13(18,19)20)22-5-3-21-4-6-22;;/h1-2,7,11,21H,3-6H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride has a molecular weight of 403.17 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171288462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).