6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbonitrile

C14H14F3N3O3 — CID 71257980

IUPAC6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbonitrile
SMILESN#Cc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C14H14F3N3O3/c15-14(16,17)12-19-9(8-18)7-11(20-12)23-10-1-3-13(4-2-10)21-5-6-22-13/h7,10H,1-6H2
InChIKeyMJVNOQCMTHLGFT-UHFFFAOYSA-N
MW329.28 g/mol
LogP2.43
Rot. Bonds2

About 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbonitrile

6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbonitrile (PubChem CID 71257980) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbonitrile
PubChem CID71257980
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Name6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbonitrile
SMILESN#Cc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C14H14F3N3O3/c15-14(16,17)12-19-9(8-18)7-11(20-12)23-10-1-3-13(4-2-10)21-5-6-22-13/h7,10H,1-6H2
InChIKeyMJVNOQCMTHLGFT-UHFFFAOYSA-N
XLogP2.43
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbonitrile?
The IUPAC name of 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbonitrile (CID 71257980) is 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbonitrile?
The canonical SMILES for 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbonitrile is N#Cc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1.
What is the InChIKey of 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbonitrile?
The InChIKey is MJVNOQCMTHLGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c15-14(16,17)12-19-9(8-18)7-11(20-12)23-10-1-3-13(4-2-10)21-5-6-22-13/h7,10H,1-6H2.
What are the key properties of 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbonitrile?
6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbonitrile has a molecular weight of 329.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 71257980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).