[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]methanol

C14H17F3N2O4 — CID 71257801

IUPAC[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]methanol
SMILESOCc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N2O4/c15-14(16,17)12-18-9(8-20)7-11(19-12)23-10-1-3-13(4-2-10)21-5-6-22-13/h7,10,20H,1-6,8H2
InChIKeyUESGQZCXMIJENJ-UHFFFAOYSA-N
MW334.29 g/mol
LogP2.05
Rot. Bonds3

About [6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]methanol

[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]methanol (PubChem CID 71257801) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is [6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]methanol.

Molecular Properties

Compound Name[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]methanol
PubChem CID71257801
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Name[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]methanol
SMILESOCc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N2O4/c15-14(16,17)12-18-9(8-20)7-11(19-12)23-10-1-3-13(4-2-10)21-5-6-22-13/h7,10,20H,1-6,8H2
InChIKeyUESGQZCXMIJENJ-UHFFFAOYSA-N
XLogP2.05
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(beta-D-Ribofuranosyl)-4-methoxy-6-(trifluoromethyl)pyrimidine
CID 71732376
(2R)-2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-1-ol
CID 71257298
2-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257309
2-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropan-1-ol
CID 71257347
(1S)-1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257465
6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 71257503
(1R)-1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257505
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propane-1,2-diol
CID 71257537
(2S)-2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propane-1,2-diol
CID 71257563
4-{[6-(Hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxy}cyclohexanone
CID 71257597
(2R)-2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propane-1,2-diol
CID 71257608
4-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-6-[(E)-2-ethoxyvinyl]-2-(trifluoromethyl)pyrimidine
CID 71257637

Frequently Asked Questions

What is the IUPAC name of [6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]methanol?
The IUPAC name of [6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]methanol (CID 71257801) is [6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]methanol.
What is the SMILES notation for [6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]methanol?
The canonical SMILES for [6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]methanol is OCc1cc(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)pyrimidin-4-yl]methanol?
The InChIKey is UESGQZCXMIJENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4/c15-14(16,17)12-18-9(8-20)7-11(19-12)23-10-1-3-13(4-2-10)21-5-6-22-13/h7,10,20H,1-6,8H2.
What are the key properties of [6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]methanol?
[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]methanol has a molecular weight of 334.29 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 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)pyrimidin-4-yl]methanol is sourced from PubChem (CID 71257801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).