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

C10H13F7N2OS — CID 21206559

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSC(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C10H13F7N2OS/c1-18-2-4-19(5-3-18)7(20)6-21-10(16,17)8(11,12)9(13,14)15/h2-6H2,1H3
InChIKeyCTRBKUHYAANSNK-UHFFFAOYSA-N
MW342.28 g/mol
LogP2.28
Rot. Bonds4

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

2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 21206559) has the molecular formula C10H13F7N2OS and a molecular weight of 342.28 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID21206559
Molecular FormulaC10H13F7N2OS
Molecular Weight342.28 g/mol
Exact Mass342.06
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSC(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C10H13F7N2OS/c1-18-2-4-19(5-3-18)7(20)6-21-10(16,17)8(11,12)9(13,14)15/h2-6H2,1H3
InChIKeyCTRBKUHYAANSNK-UHFFFAOYSA-N
XLogP2.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone (CID 21206559) is 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CSC(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is CTRBKUHYAANSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F7N2OS/c1-18-2-4-19(5-3-18)7(20)6-21-10(16,17)8(11,12)9(13,14)15/h2-6H2,1H3.
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 342.28 g/mol, XLogP of 2.28, 4 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-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 21206559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).