1-[(1S)-1-(2-tert-butylsulfanylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride

C17H27ClF2N2S — CID 171181349

IUPAC1-[(1S)-1-(2-tert-butylsulfanylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
SMILESCC(C)(C)Sc1ccccc1[C@H](CC(F)F)N1CCNCC1.Cl
InChIInChI=1S/C17H26F2N2S.ClH/c1-17(2,3)22-15-7-5-4-6-13(15)14(12-16(18)19)21-10-8-20-9-11-21;/h4-7,14,16,20H,8-12H2,1-3H3;1H/t14-;/m0./s1
InChIKeyCLJLCLOXJUQIAO-UQKRIMTDSA-N
MW364.93 g/mol
LogP4.60
Rot. Bonds5

About 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride

1-[(1S)-1-(2-tert-butylsulfanylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride (PubChem CID 171181349) has the molecular formula C17H27ClF2N2S and a molecular weight of 364.93 g/mol. Its IUPAC name is 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-tert-butylsulfanylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
PubChem CID171181349
Molecular FormulaC17H27ClF2N2S
Molecular Weight364.93 g/mol
Exact Mass364.16
IUPAC Name1-[(1S)-1-(2-tert-butylsulfanylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
SMILESCC(C)(C)Sc1ccccc1[C@H](CC(F)F)N1CCNCC1.Cl
InChIInChI=1S/C17H26F2N2S.ClH/c1-17(2,3)22-15-7-5-4-6-13(15)14(12-16(18)19)21-10-8-20-9-11-21;/h4-7,14,16,20H,8-12H2,1-3H3;1H/t14-;/m0./s1
InChIKeyCLJLCLOXJUQIAO-UQKRIMTDSA-N
XLogP4.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.93
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303139
1-[(1R)-1-(2-tert-butylsulfanylphenyl)pentyl]piperazine;dihydrochloride
CID 171308376
1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride
CID 171180808
1-[(1R)-1-(2-bromophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171174919
1-[(1R)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine
CID 171177405
1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine
CID 171295889
(3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190872
1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride
CID 171172578
1-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177496
1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
CID 171167067
1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine
CID 171295895
1-[(1S)-1-(4-ethylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171180890

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride (CID 171181349) is 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride is CC(C)(C)Sc1ccccc1[C@H](CC(F)F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
The InChIKey is CLJLCLOXJUQIAO-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H26F2N2S.ClH/c1-17(2,3)22-15-7-5-4-6-13(15)14(12-16(18)19)21-10-8-20-9-11-21;/h4-7,14,16,20H,8-12H2,1-3H3;1H/t14-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2-tert-butylsulfanylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
1-[(1S)-1-(2-tert-butylsulfanylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride has a molecular weight of 364.93 g/mol, XLogP of 4.60, 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)-3,3-difluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171181349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).