3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanenitrile

C17H20FNO2 — CID 59030551

IUPAC3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanenitrile
SMILESN#CCCC1(c2ccc(F)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C17H20FNO2/c18-15-4-2-14(3-5-15)16(6-1-11-19)7-9-17(10-8-16)20-12-13-21-17/h2-5H,1,6-10,12-13H2
InChIKeyNGSRTDNIYIIJOU-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.68
Rot. Bonds3

About 3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanenitrile

3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanenitrile (PubChem CID 59030551) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is 3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanenitrile
PubChem CID59030551
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanenitrile
SMILESN#CCCC1(c2ccc(F)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C17H20FNO2/c18-15-4-2-14(3-5-15)16(6-1-11-19)7-9-17(10-8-16)20-12-13-21-17/h2-5H,1,6-10,12-13H2
InChIKeyNGSRTDNIYIIJOU-UHFFFAOYSA-N
XLogP3.68
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanenitrile?
The IUPAC name of 3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanenitrile (CID 59030551) is 3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanenitrile.
What is the SMILES notation for 3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanenitrile?
The canonical SMILES for 3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanenitrile is N#CCCC1(c2ccc(F)cc2)CCC2(CC1)OCCO2.
What is the InChIKey of 3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanenitrile?
The InChIKey is NGSRTDNIYIIJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2/c18-15-4-2-14(3-5-15)16(6-1-11-19)7-9-17(10-8-16)20-12-13-21-17/h2-5H,1,6-10,12-13H2.
What are the key properties of 3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanenitrile?
3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanenitrile has a molecular weight of 289.35 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanenitrile is sourced from PubChem (CID 59030551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).