1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

C18H29Cl2F3N2S — CID 171303139

IUPAC1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCC(C)(C)Sc1ccccc1[C@H](CCC(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H27F3N2S.2ClH/c1-17(2,3)24-16-7-5-4-6-14(16)15(8-9-18(19,20)21)23-12-10-22-11-13-23;;/h4-7,15,22H,8-13H2,1-3H3;2*1H/t15-;;/m0../s1
InChIKeyYQOVRFNIRFKBIH-CKUXDGONSA-N
MW433.41 g/mol
LogP5.71
Rot. Bonds5

About 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (PubChem CID 171303139) has the molecular formula C18H29Cl2F3N2S and a molecular weight of 433.41 g/mol. Its IUPAC name is 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
PubChem CID171303139
Molecular FormulaC18H29Cl2F3N2S
Molecular Weight433.41 g/mol
Exact Mass432.14
IUPAC Name1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCC(C)(C)Sc1ccccc1[C@H](CCC(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H27F3N2S.2ClH/c1-17(2,3)24-16-7-5-4-6-14(16)15(8-9-18(19,20)21)23-12-10-22-11-13-23;;/h4-7,15,22H,8-13H2,1-3H3;2*1H/t15-;;/m0../s1
InChIKeyYQOVRFNIRFKBIH-CKUXDGONSA-N
XLogP5.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride
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1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
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CID 171164319
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CID 171190872
1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (CID 171303139) is 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is CC(C)(C)Sc1ccccc1[C@H](CCC(F)(F)F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The InChIKey is YQOVRFNIRFKBIH-CKUXDGONSA-N. The full InChI is InChI=1S/C18H27F3N2S.2ClH/c1-17(2,3)24-16-7-5-4-6-14(16)15(8-9-18(19,20)21)23-12-10-22-11-13-23;;/h4-7,15,22H,8-13H2,1-3H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride has a molecular weight of 433.41 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).