2,2,3,3,4,4,4-heptafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one

C13H18F7NO3S — CID 90590166

IUPAC2,2,3,3,4,4,4-heptafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C13H18F7NO3S/c1-8(2)7-25(23,24)9-3-5-21(6-4-9)10(22)11(14,15)12(16,17)13(18,19)20/h8-9H,3-7H2,1-2H3
InChIKeyVXUBFGMXQOUTPN-UHFFFAOYSA-N
MW401.34 g/mol
LogP2.88
Rot. Bonds5

About 2,2,3,3,4,4,4-heptafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one

2,2,3,3,4,4,4-heptafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one (PubChem CID 90590166) has the molecular formula C13H18F7NO3S and a molecular weight of 401.34 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one
PubChem CID90590166
Molecular FormulaC13H18F7NO3S
Molecular Weight401.34 g/mol
Exact Mass401.09
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C13H18F7NO3S/c1-8(2)7-25(23,24)9-3-5-21(6-4-9)10(22)11(14,15)12(16,17)13(18,19)20/h8-9H,3-7H2,1-2H3
InChIKeyVXUBFGMXQOUTPN-UHFFFAOYSA-N
XLogP2.88
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 52.88
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 2,2,3,3,4,4,4-heptafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one (CID 90590166) is 2,2,3,3,4,4,4-heptafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one is CC(C)CS(=O)(=O)C1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one?
The InChIKey is VXUBFGMXQOUTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F7NO3S/c1-8(2)7-25(23,24)9-3-5-21(6-4-9)10(22)11(14,15)12(16,17)13(18,19)20/h8-9H,3-7H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one?
2,2,3,3,4,4,4-heptafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one has a molecular weight of 401.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 90590166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).