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

C16H19F3N2O3 — CID 86676928

IUPAC4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-prop-1-en-2-yl-2-(trifluoromethyl)pyrimidine
SMILESC=C(C)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C16H19F3N2O3/c1-10(2)12-9-13(21-14(20-12)16(17,18)19)24-11-3-5-15(6-4-11)22-7-8-23-15/h9,11H,1,3-8H2,2H3
InChIKeyDCUTWWPPIOXKBN-UHFFFAOYSA-N
MW344.33 g/mol
LogP3.59
Rot. Bonds3

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

4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-prop-1-en-2-yl-2-(trifluoromethyl)pyrimidine (PubChem CID 86676928) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-prop-1-en-2-yl-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-prop-1-en-2-yl-2-(trifluoromethyl)pyrimidine
PubChem CID86676928
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-prop-1-en-2-yl-2-(trifluoromethyl)pyrimidine
SMILESC=C(C)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C16H19F3N2O3/c1-10(2)12-9-13(21-14(20-12)16(17,18)19)24-11-3-5-15(6-4-11)22-7-8-23-15/h9,11H,1,3-8H2,2H3
InChIKeyDCUTWWPPIOXKBN-UHFFFAOYSA-N
XLogP3.59
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-prop-1-en-2-yl-2-(trifluoromethyl)pyrimidine with MolForge

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Related Compounds

(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
[1-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropyl]methanol
CID 71257406
(1S)-1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257465
(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
(2R)-2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propane-1,2-diol
CID 71257608
Ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoate
CID 71257632
4-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-6-[(E)-2-ethoxyvinyl]-2-(trifluoromethyl)pyrimidine
CID 71257637
1-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257658

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-prop-1-en-2-yl-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-prop-1-en-2-yl-2-(trifluoromethyl)pyrimidine (CID 86676928) is 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-prop-1-en-2-yl-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-prop-1-en-2-yl-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-prop-1-en-2-yl-2-(trifluoromethyl)pyrimidine is C=C(C)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1.
What is the InChIKey of 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-prop-1-en-2-yl-2-(trifluoromethyl)pyrimidine?
The InChIKey is DCUTWWPPIOXKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-10(2)12-9-13(21-14(20-12)16(17,18)19)24-11-3-5-15(6-4-11)22-7-8-23-15/h9,11H,1,3-8H2,2H3.
What are the key properties of 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-prop-1-en-2-yl-2-(trifluoromethyl)pyrimidine?
4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-prop-1-en-2-yl-2-(trifluoromethyl)pyrimidine has a molecular weight of 344.33 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-prop-1-en-2-yl-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 86676928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).