1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one

C12H22F2N2O2S — CID 126834572

IUPAC1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one
SMILESCSCC(C)C(=O)N1CCN(CC(F)(F)CO)CC1
InChIInChI=1S/C12H22F2N2O2S/c1-10(7-19-2)11(18)16-5-3-15(4-6-16)8-12(13,14)9-17/h10,17H,3-9H2,1-2H3
InChIKeyGSQDDQOWBHNKBH-UHFFFAOYSA-N
MW296.38 g/mol
LogP0.76
Rot. Bonds6

About 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one

1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one (PubChem CID 126834572) has the molecular formula C12H22F2N2O2S and a molecular weight of 296.38 g/mol. Its IUPAC name is 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one
PubChem CID126834572
Molecular FormulaC12H22F2N2O2S
Molecular Weight296.38 g/mol
Exact Mass296.14
IUPAC Name1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one
SMILESCSCC(C)C(=O)N1CCN(CC(F)(F)CO)CC1
InChIInChI=1S/C12H22F2N2O2S/c1-10(7-19-2)11(18)16-5-3-15(4-6-16)8-12(13,14)9-17/h10,17H,3-9H2,1-2H3
InChIKeyGSQDDQOWBHNKBH-UHFFFAOYSA-N
XLogP0.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 61260522
2,2-difluoro-3-(4-propan-2-ylpiperidin-1-yl)propan-1-ol
CID 174183157
2-methyl-3-(methylamino)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 119844308
4-hydroxy-1-(2-methyl-3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid
CID 119251353
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120502681
(2R)-1-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one
CID 97031255
(2S)-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-hydroxypropan-1-one
CID 146606685
(2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 61259797
[(2S)-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]carbamic acid
CID 174209880
(3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 126819014
3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile
CID 62968827
(2S)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one
CID 99107255

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one (CID 126834572) is 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one is CSCC(C)C(=O)N1CCN(CC(F)(F)CO)CC1.
What is the InChIKey of 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one?
The InChIKey is GSQDDQOWBHNKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O2S/c1-10(7-19-2)11(18)16-5-3-15(4-6-16)8-12(13,14)9-17/h10,17H,3-9H2,1-2H3.
What are the key properties of 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one?
1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one has a molecular weight of 296.38 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoro-3-hydroxypropyl)piperazin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 126834572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).