2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone

C15H15F7N2OS — CID 21206558

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSC(F)(F)C(F)(F)C(F)(F)F)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C15H15F7N2OS/c16-13(17,14(18,19)20)15(21,22)26-10-12(25)24-8-6-23(7-9-24)11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyICMBYVDIBKBYDT-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.86
Rot. Bonds5

About 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone

2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 21206558) has the molecular formula C15H15F7N2OS and a molecular weight of 404.35 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID21206558
Molecular FormulaC15H15F7N2OS
Molecular Weight404.35 g/mol
Exact Mass404.08
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSC(F)(F)C(F)(F)C(F)(F)F)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C15H15F7N2OS/c16-13(17,14(18,19)20)15(21,22)26-10-12(25)24-8-6-23(7-9-24)11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyICMBYVDIBKBYDT-UHFFFAOYSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid
CID 6736505
2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone
CID 10900412
3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid
CID 5136113
2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 1146190
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 989122

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone (CID 21206558) is 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSC(F)(F)C(F)(F)C(F)(F)F)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is ICMBYVDIBKBYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F7N2OS/c16-13(17,14(18,19)20)15(21,22)26-10-12(25)24-8-6-23(7-9-24)11-4-2-1-3-5-11/h1-5H,6-10H2.
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 404.35 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 21206558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).