2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfonyl)acetonitrile

C14H20F3NO4S — CID 59378277

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfonyl)acetonitrile
SMILESN#CC(C1CCC2(CC1)OCCO2)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C14H20F3NO4S/c15-14(16,17)4-1-9-23(19,20)12(10-18)11-2-5-13(6-3-11)21-7-8-22-13/h11-12H,1-9H2
InChIKeyIWJLZJLBSSAPOZ-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.57
Rot. Bonds5

About 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfonyl)acetonitrile

2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfonyl)acetonitrile (PubChem CID 59378277) has the molecular formula C14H20F3NO4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfonyl)acetonitrile
PubChem CID59378277
Molecular FormulaC14H20F3NO4S
Molecular Weight355.38 g/mol
Exact Mass355.11
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfonyl)acetonitrile
SMILESN#CC(C1CCC2(CC1)OCCO2)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C14H20F3NO4S/c15-14(16,17)4-1-9-23(19,20)12(10-18)11-2-5-13(6-3-11)21-7-8-22-13/h11-12H,1-9H2
InChIKeyIWJLZJLBSSAPOZ-UHFFFAOYSA-N
XLogP2.57
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfonyl)acetonitrile?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfonyl)acetonitrile (CID 59378277) is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfonyl)acetonitrile?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfonyl)acetonitrile is N#CC(C1CCC2(CC1)OCCO2)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfonyl)acetonitrile?
The InChIKey is IWJLZJLBSSAPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO4S/c15-14(16,17)4-1-9-23(19,20)12(10-18)11-2-5-13(6-3-11)21-7-8-22-13/h11-12H,1-9H2.
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfonyl)acetonitrile?
2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfonyl)acetonitrile has a molecular weight of 355.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfonyl)acetonitrile is sourced from PubChem (CID 59378277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).