5-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylmethyl)-2-fluorobenzonitrile

C15H17FN2O2 — CID 84591974

IUPAC5-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylmethyl)-2-fluorobenzonitrile
SMILESN#Cc1cc(CN2CCCC3(C2)OCCO3)ccc1F
InChIInChI=1S/C15H17FN2O2/c16-14-3-2-12(8-13(14)9-17)10-18-5-1-4-15(11-18)19-6-7-20-15/h2-3,8H,1,4-7,10-11H2
InChIKeyADNNMHFFRNTAOM-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.04
Rot. Bonds2

About 5-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylmethyl)-2-fluorobenzonitrile

5-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylmethyl)-2-fluorobenzonitrile (PubChem CID 84591974) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 5-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylmethyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylmethyl)-2-fluorobenzonitrile
PubChem CID84591974
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name5-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylmethyl)-2-fluorobenzonitrile
SMILESN#Cc1cc(CN2CCCC3(C2)OCCO3)ccc1F
InChIInChI=1S/C15H17FN2O2/c16-14-3-2-12(8-13(14)9-17)10-18-5-1-4-15(11-18)19-6-7-20-15/h2-3,8H,1,4-7,10-11H2
InChIKeyADNNMHFFRNTAOM-UHFFFAOYSA-N
XLogP2.04
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylmethyl)-2-fluorobenzonitrile?
The IUPAC name of 5-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylmethyl)-2-fluorobenzonitrile (CID 84591974) is 5-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylmethyl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylmethyl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylmethyl)-2-fluorobenzonitrile is N#Cc1cc(CN2CCCC3(C2)OCCO3)ccc1F.
What is the InChIKey of 5-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylmethyl)-2-fluorobenzonitrile?
The InChIKey is ADNNMHFFRNTAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c16-14-3-2-12(8-13(14)9-17)10-18-5-1-4-15(11-18)19-6-7-20-15/h2-3,8H,1,4-7,10-11H2.
What are the key properties of 5-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylmethyl)-2-fluorobenzonitrile?
5-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylmethyl)-2-fluorobenzonitrile has a molecular weight of 276.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylmethyl)-2-fluorobenzonitrile is sourced from PubChem (CID 84591974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).