2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-fluorobenzonitrile

C15H17FN2O2 — CID 43580261

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NC1CCC2(CC1)OCCO2
InChIInChI=1S/C15H17FN2O2/c16-13-2-1-3-14(12(13)10-17)18-11-4-6-15(7-5-11)19-8-9-20-15/h1-3,11,18H,4-9H2
InChIKeySBPDRTDUTYQGSJ-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.79
Rot. Bonds2

About 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-fluorobenzonitrile

2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-fluorobenzonitrile (PubChem CID 43580261) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-fluorobenzonitrile
PubChem CID43580261
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NC1CCC2(CC1)OCCO2
InChIInChI=1S/C15H17FN2O2/c16-13-2-1-3-14(12(13)10-17)18-11-4-6-15(7-5-11)19-8-9-20-15/h1-3,11,18H,4-9H2
InChIKeySBPDRTDUTYQGSJ-UHFFFAOYSA-N
XLogP2.79
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-fluorobenzonitrile?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-fluorobenzonitrile (CID 43580261) is 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-fluorobenzonitrile?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-fluorobenzonitrile is N#Cc1c(F)cccc1NC1CCC2(CC1)OCCO2.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-fluorobenzonitrile?
The InChIKey is SBPDRTDUTYQGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c16-13-2-1-3-14(12(13)10-17)18-11-4-6-15(7-5-11)19-8-9-20-15/h1-3,11,18H,4-9H2.
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-fluorobenzonitrile?
2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-fluorobenzonitrile has a molecular weight of 276.31 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-fluorobenzonitrile is sourced from PubChem (CID 43580261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).