1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride

C14H17Cl3F6N2 — CID 171302824

IUPAC1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)C[C@@H](c1ccc(Cl)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H15ClF6N2.2ClH/c15-9-1-2-10(11(7-9)14(19,20)21)12(8-13(16,17)18)23-5-3-22-4-6-23;;/h1-2,7,12,22H,3-6,8H2;2*1H/t12-;;/m0../s1
InChIKeyGDYZNUKXRKWJMB-LTCKWSDVSA-N
MW433.65 g/mol
LogP5.10
Rot. Bonds3

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

1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride (PubChem CID 171302824) has the molecular formula C14H17Cl3F6N2 and a molecular weight of 433.65 g/mol. Its IUPAC name is 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
PubChem CID171302824
Molecular FormulaC14H17Cl3F6N2
Molecular Weight433.65 g/mol
Exact Mass432.04
IUPAC Name1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)C[C@@H](c1ccc(Cl)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H15ClF6N2.2ClH/c15-9-1-2-10(11(7-9)14(19,20)21)12(8-13(16,17)18)23-5-3-22-4-6-23;;/h1-2,7,12,22H,3-6,8H2;2*1H/t12-;;/m0../s1
InChIKeyGDYZNUKXRKWJMB-LTCKWSDVSA-N
XLogP5.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.65
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171181979
1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303036
1-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171170804
1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303000
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171166750
1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163680
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174500
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174499
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306150
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309256
1-[(1R)-3,3,3-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171171043
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine
CID 171176606

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride (CID 171302824) is 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)C[C@@H](c1ccc(Cl)cc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The InChIKey is GDYZNUKXRKWJMB-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H15ClF6N2.2ClH/c15-9-1-2-10(11(7-9)14(19,20)21)12(8-13(16,17)18)23-5-3-22-4-6-23;;/h1-2,7,12,22H,3-6,8H2;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride has a molecular weight of 433.65 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).