1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride

C14H17ClF6N2S — CID 171172578

IUPAC1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)C[C@H](c1ccccc1SC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H16F6N2S.ClH/c15-13(16,17)9-11(22-7-5-21-6-8-22)10-3-1-2-4-12(10)23-14(18,19)20;/h1-4,11,21H,5-9H2;1H/t11-;/m1./s1
InChIKeyGHQHFDDMPBQANX-RFVHGSKJSA-N
MW394.81 g/mol
LogP4.62
Rot. Bonds4

About 1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride

1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride (PubChem CID 171172578) has the molecular formula C14H17ClF6N2S and a molecular weight of 394.81 g/mol. Its IUPAC name is 1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride
PubChem CID171172578
Molecular FormulaC14H17ClF6N2S
Molecular Weight394.81 g/mol
Exact Mass394.07
IUPAC Name1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)C[C@H](c1ccccc1SC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H16F6N2S.ClH/c15-13(16,17)9-11(22-7-5-21-6-8-22)10-3-1-2-4-12(10)23-14(18,19)20;/h1-4,11,21H,5-9H2;1H/t11-;/m1./s1
InChIKeyGHQHFDDMPBQANX-RFVHGSKJSA-N
XLogP4.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
CID 171167067
1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162720
1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine
CID 171167135
(4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol
CID 171173999
1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303139
1-[(1R)-3,3,3-trifluoro-1-phenylpropyl]piperazine;hydrochloride
CID 171172722
1-[(1R)-1-(2,3-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303614
1-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172317
2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303524
2-bromo-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171163741
1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171303826
1-[(1R)-3,3,3-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
CID 171170586

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride (CID 171172578) is 1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride is Cl.FC(F)(F)C[C@H](c1ccccc1SC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride?
The InChIKey is GHQHFDDMPBQANX-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H16F6N2S.ClH/c15-13(16,17)9-11(22-7-5-21-6-8-22)10-3-1-2-4-12(10)23-14(18,19)20;/h1-4,11,21H,5-9H2;1H/t11-;/m1./s1.
What are the key properties of 1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride?
1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride has a molecular weight of 394.81 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride is sourced from PubChem (CID 171172578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).