(3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride

C15H23ClF2N2OS — CID 171178104

IUPAC(3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCCSc1ccc([C@H](N2CCNCC2)C(F)(F)CO)cc1.Cl
InChIInChI=1S/C15H22F2N2OS.ClH/c1-2-21-13-5-3-12(4-6-13)14(15(16,17)11-20)19-9-7-18-8-10-19;/h3-6,14,18,20H,2,7-11H2,1H3;1H/t14-;/m0./s1
InChIKeyJUKDKGPNDMSCHT-UQKRIMTDSA-N
MW352.88 g/mol
LogP2.79
Rot. Bonds6

About (3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171178104) has the molecular formula C15H23ClF2N2OS and a molecular weight of 352.88 g/mol. Its IUPAC name is (3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171178104
Molecular FormulaC15H23ClF2N2OS
Molecular Weight352.88 g/mol
Exact Mass352.12
IUPAC Name(3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCCSc1ccc([C@H](N2CCNCC2)C(F)(F)CO)cc1.Cl
InChIInChI=1S/C15H22F2N2OS.ClH/c1-2-21-13-5-3-12(4-6-13)14(15(16,17)11-20)19-9-7-18-8-10-19;/h3-6,14,18,20H,2,7-11H2,1H3;1H/t14-;/m0./s1
InChIKeyJUKDKGPNDMSCHT-UQKRIMTDSA-N
XLogP2.79
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.88
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181034
(3S)-3-(4-ethylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190333
(3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171178427
(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178859
(3R)-2,2-difluoro-3-piperazin-1-yl-3-(4-trimethylsilyloxyphenyl)propan-1-ol;hydrochloride
CID 171179973
(3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176371
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171174977
1-[(1R)-1-(4-ethylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171173138
(3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175129
(3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179097
(3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189770
(3S)-2,2-difluoro-3-(4-phenoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171176910

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171178104) is (3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride is CCSc1ccc([C@H](N2CCNCC2)C(F)(F)CO)cc1.Cl.
What is the InChIKey of (3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is JUKDKGPNDMSCHT-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H22F2N2OS.ClH/c1-2-21-13-5-3-12(4-6-13)14(15(16,17)11-20)19-9-7-18-8-10-19;/h3-6,14,18,20H,2,7-11H2,1H3;1H/t14-;/m0./s1.
What are the key properties of (3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 352.88 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171178104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).