8-(4,4,4-trifluorobutylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one

C12H19F3N2O3S — CID 83048575

IUPAC8-(4,4,4-trifluorobutylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESO=C1CC2(CCN(S(=O)(=O)CCCC(F)(F)F)CC2)CN1
InChIInChI=1S/C12H19F3N2O3S/c13-12(14,15)2-1-7-21(19,20)17-5-3-11(4-6-17)8-10(18)16-9-11/h1-9H2,(H,16,18)
InChIKeyVNGXWIJXLLHHEW-UHFFFAOYSA-N
MW328.36 g/mol
LogP1.26
Rot. Bonds4

About 8-(4,4,4-trifluorobutylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one

8-(4,4,4-trifluorobutylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 83048575) has the molecular formula C12H19F3N2O3S and a molecular weight of 328.36 g/mol. Its IUPAC name is 8-(4,4,4-trifluorobutylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(4,4,4-trifluorobutylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one
PubChem CID83048575
Molecular FormulaC12H19F3N2O3S
Molecular Weight328.36 g/mol
Exact Mass328.11
IUPAC Name8-(4,4,4-trifluorobutylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESO=C1CC2(CCN(S(=O)(=O)CCCC(F)(F)F)CC2)CN1
InChIInChI=1S/C12H19F3N2O3S/c13-12(14,15)2-1-7-21(19,20)17-5-3-11(4-6-17)8-10(18)16-9-11/h1-9H2,(H,16,18)
InChIKeyVNGXWIJXLLHHEW-UHFFFAOYSA-N
XLogP1.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(4,4,4-trifluorobutylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(4,4,4-trifluorobutylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one (CID 83048575) is 8-(4,4,4-trifluorobutylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(4,4,4-trifluorobutylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(4,4,4-trifluorobutylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one is O=C1CC2(CCN(S(=O)(=O)CCCC(F)(F)F)CC2)CN1.
What is the InChIKey of 8-(4,4,4-trifluorobutylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is VNGXWIJXLLHHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3S/c13-12(14,15)2-1-7-21(19,20)17-5-3-11(4-6-17)8-10(18)16-9-11/h1-9H2,(H,16,18).
What are the key properties of 8-(4,4,4-trifluorobutylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one?
8-(4,4,4-trifluorobutylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 328.36 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4,4-trifluorobutylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 83048575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).