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

C15H16FNO2 — CID 10467830

IUPAC4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzonitrile
SMILESN#Cc1ccc(C2CCC3(CC2)OCCO3)cc1F
InChIInChI=1S/C15H16FNO2/c16-14-9-12(1-2-13(14)10-17)11-3-5-15(6-4-11)18-7-8-19-15/h1-2,9,11H,3-8H2
InChIKeyGIQHUGVJXRKMMI-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.10
Rot. Bonds1

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

4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzonitrile (PubChem CID 10467830) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzonitrile
PubChem CID10467830
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzonitrile
SMILESN#Cc1ccc(C2CCC3(CC2)OCCO3)cc1F
InChIInChI=1S/C15H16FNO2/c16-14-9-12(1-2-13(14)10-17)11-3-5-15(6-4-11)18-7-8-19-15/h1-2,9,11H,3-8H2
InChIKeyGIQHUGVJXRKMMI-UHFFFAOYSA-N
XLogP3.10
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzonitrile?
The IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzonitrile (CID 10467830) is 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzonitrile is N#Cc1ccc(C2CCC3(CC2)OCCO3)cc1F.
What is the InChIKey of 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzonitrile?
The InChIKey is GIQHUGVJXRKMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c16-14-9-12(1-2-13(14)10-17)11-3-5-15(6-4-11)18-7-8-19-15/h1-2,9,11H,3-8H2.
What are the key properties of 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzonitrile?
4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzonitrile has a molecular weight of 261.30 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 10467830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).