1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine

C13H18F2N2S — CID 171294567

IUPAC1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine
SMILESCSc1ccc([C@@H](C(F)F)N2CCNCC2)cc1
InChIInChI=1S/C13H18F2N2S/c1-18-11-4-2-10(3-5-11)12(13(14)15)17-8-6-16-7-9-17/h2-5,12-13,16H,6-9H2,1H3/t12-/m0/s1
InChIKeyPDAVHKZCOFJSCV-LBPRGKRZSA-N
MW272.36 g/mol
LogP2.62
Rot. Bonds4

About 1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine

1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine (PubChem CID 171294567) has the molecular formula C13H18F2N2S and a molecular weight of 272.36 g/mol. Its IUPAC name is 1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine
PubChem CID171294567
Molecular FormulaC13H18F2N2S
Molecular Weight272.36 g/mol
Exact Mass272.12
IUPAC Name1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine
SMILESCSc1ccc([C@@H](C(F)F)N2CCNCC2)cc1
InChIInChI=1S/C13H18F2N2S/c1-18-11-4-2-10(3-5-11)12(13(14)15)17-8-6-16-7-9-17/h2-5,12-13,16H,6-9H2,1H3/t12-/m0/s1
InChIKeyPDAVHKZCOFJSCV-LBPRGKRZSA-N
XLogP2.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171285864
1-[(1R)-2,2-difluoro-1-(4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171281539
1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine
CID 171304812
1-[(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]piperazine
CID 171287219
1-[(1R)-1-(4-ethylphenyl)-2,2-difluoroethyl]piperazine
CID 171281145
1-[(1R)-2,2-difluoro-1-(4-iodophenyl)ethyl]piperazine;dihydrochloride
CID 171276033
1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride
CID 171177666
1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171287859
1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine
CID 171290660
1-[(S)-cyclohexyl-(4-methylsulfanylphenyl)methyl]piperazine;dihydrochloride
CID 171281956
1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine
CID 171288145
1-[(1R)-2,2-difluoro-1-thiophen-3-ylethyl]piperazine;dihydrochloride
CID 171280730

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine?
The IUPAC name of 1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine (CID 171294567) is 1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine.
What is the SMILES notation for 1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine?
The canonical SMILES for 1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine is CSc1ccc([C@@H](C(F)F)N2CCNCC2)cc1.
What is the InChIKey of 1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine?
The InChIKey is PDAVHKZCOFJSCV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18F2N2S/c1-18-11-4-2-10(3-5-11)12(13(14)15)17-8-6-16-7-9-17/h2-5,12-13,16H,6-9H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine?
1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine has a molecular weight of 272.36 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine is sourced from PubChem (CID 171294567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).