1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride

C13H17Cl2F3N2 — CID 171167520

IUPAC1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
SMILESC[C@@H](c1cc(Cl)cc(C(F)(F)F)c1)N1CCNCC1.Cl
InChIInChI=1S/C13H16ClF3N2.ClH/c1-9(19-4-2-18-3-5-19)10-6-11(13(15,16)17)8-12(14)7-10;/h6-9,18H,2-5H2,1H3;1H/t9-;/m0./s1
InChIKeyKOEKYAFEAUDYNX-FVGYRXGTSA-N
MW329.19 g/mol
LogP3.75
Rot. Bonds2

About 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride

1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride (PubChem CID 171167520) has the molecular formula C13H17Cl2F3N2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
PubChem CID171167520
Molecular FormulaC13H17Cl2F3N2
Molecular Weight329.19 g/mol
Exact Mass328.07
IUPAC Name1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
SMILESC[C@@H](c1cc(Cl)cc(C(F)(F)F)c1)N1CCNCC1.Cl
InChIInChI=1S/C13H16ClF3N2.ClH/c1-9(19-4-2-18-3-5-19)10-6-11(13(15,16)17)8-12(14)7-10;/h6-9,18H,2-5H2,1H3;1H/t9-;/m0./s1
InChIKeyKOEKYAFEAUDYNX-FVGYRXGTSA-N
XLogP3.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171167566
1-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171172900
1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305667
1-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171172924
1-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182810
1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309701
1-[(1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171165775
1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine
CID 92754709
1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171283543
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171279937
1-[(R)-(5-chlorothiophen-2-yl)-[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 171181302
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171292767

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride (CID 171167520) is 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride is C[C@@H](c1cc(Cl)cc(C(F)(F)F)c1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The InChIKey is KOEKYAFEAUDYNX-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H16ClF3N2.ClH/c1-9(19-4-2-18-3-5-19)10-6-11(13(15,16)17)8-12(14)7-10;/h6-9,18H,2-5H2,1H3;1H/t9-;/m0./s1.
What are the key properties of 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride has a molecular weight of 329.19 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride is sourced from PubChem (CID 171167520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).