2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile

C13H18F3NO4S — CID 67251467

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
SMILESN#CC(C1CCC2(CC1)OCCO2)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C13H18F3NO4S/c14-13(15,16)5-8-22(18,19)11(9-17)10-1-3-12(4-2-10)20-6-7-21-12/h10-11H,1-8H2
InChIKeyOYTDVUHMGLAWLO-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.18
Rot. Bonds4

About 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile

2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile (PubChem CID 67251467) has the molecular formula C13H18F3NO4S and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
PubChem CID67251467
Molecular FormulaC13H18F3NO4S
Molecular Weight341.35 g/mol
Exact Mass341.09
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
SMILESN#CC(C1CCC2(CC1)OCCO2)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C13H18F3NO4S/c14-13(15,16)5-8-22(18,19)11(9-17)10-1-3-12(4-2-10)20-6-7-21-12/h10-11H,1-8H2
InChIKeyOYTDVUHMGLAWLO-UHFFFAOYSA-N
XLogP2.18
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.18
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-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile (CID 67251467) is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile is N#CC(C1CCC2(CC1)OCCO2)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The InChIKey is OYTDVUHMGLAWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO4S/c14-13(15,16)5-8-22(18,19)11(9-17)10-1-3-12(4-2-10)20-6-7-21-12/h10-11H,1-8H2.
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile has a molecular weight of 341.35 g/mol, XLogP of 2.18, 4 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-(3,3,3-trifluoropropylsulfonyl)acetonitrile is sourced from PubChem (CID 67251467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).