1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride

C13H18Cl3F3N2 — CID 171280041

IUPAC1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
SMILESC[C@@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H16ClF3N2.2ClH/c1-9(19-7-5-18-6-8-19)10-3-2-4-11(12(10)14)13(15,16)17;;/h2-4,9,18H,5-8H2,1H3;2*1H/t9-;;/m0../s1
InChIKeyFPTSQOOZXKMBDI-WWPIYYJJSA-N
MW365.65 g/mol
LogP4.17
Rot. Bonds2

About 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride

1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride (PubChem CID 171280041) has the molecular formula C13H18Cl3F3N2 and a molecular weight of 365.65 g/mol. Its IUPAC name is 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
PubChem CID171280041
Molecular FormulaC13H18Cl3F3N2
Molecular Weight365.65 g/mol
Exact Mass364.05
IUPAC Name1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
SMILESC[C@@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H16ClF3N2.2ClH/c1-9(19-7-5-18-6-8-19)10-3-2-4-11(12(10)14)13(15,16)17;;/h2-4,9,18H,5-8H2,1H3;2*1H/t9-;;/m0../s1
InChIKeyFPTSQOOZXKMBDI-WWPIYYJJSA-N
XLogP4.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.65
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171170943
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
CID 171292669
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171550
1-[(1S)-1-(2,3-dichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171277279
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166305
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302895
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171166366
1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171180467
1-[(S)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171292676
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]pentyl]piperazine
CID 171171554
(3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171178289
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171292685

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride (CID 171280041) is 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride is C[C@@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
The InChIKey is FPTSQOOZXKMBDI-WWPIYYJJSA-N. The full InChI is InChI=1S/C13H16ClF3N2.2ClH/c1-9(19-7-5-18-6-8-19)10-3-2-4-11(12(10)14)13(15,16)17;;/h2-4,9,18H,5-8H2,1H3;2*1H/t9-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride has a molecular weight of 365.65 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).