6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile

C22H19F3N2O3 — CID 89463995

IUPAC6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1nc(Oc2cccc(C=C3CCC4(CC3)OCCO4)c2)ccc1C(F)(F)F
InChIInChI=1S/C22H19F3N2O3/c23-22(24,25)18-4-5-20(27-19(18)14-26)30-17-3-1-2-16(13-17)12-15-6-8-21(9-7-15)28-10-11-29-21/h1-5,12-13H,6-11H2
InChIKeyHXYUDDHAAYLTMC-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.46
Rot. Bonds3

About 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile

6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 89463995) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID89463995
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1nc(Oc2cccc(C=C3CCC4(CC3)OCCO4)c2)ccc1C(F)(F)F
InChIInChI=1S/C22H19F3N2O3/c23-22(24,25)18-4-5-20(27-19(18)14-26)30-17-3-1-2-16(13-17)12-15-6-8-21(9-7-15)28-10-11-29-21/h1-5,12-13H,6-11H2
InChIKeyHXYUDDHAAYLTMC-UHFFFAOYSA-N
XLogP5.46
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 89463995) is 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1nc(Oc2cccc(C=C3CCC4(CC3)OCCO4)c2)ccc1C(F)(F)F.
What is the InChIKey of 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is HXYUDDHAAYLTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c23-22(24,25)18-4-5-20(27-19(18)14-26)30-17-3-1-2-16(13-17)12-15-6-8-21(9-7-15)28-10-11-29-21/h1-5,12-13H,6-11H2.
What are the key properties of 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile?
6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 416.40 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 89463995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).