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

C16H21F3N2O4 — CID 71257668

IUPAC2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ol
SMILESCC(C)(O)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C16H21F3N2O4/c1-14(2,22)11-9-12(21-13(20-11)16(17,18)19)25-10-3-5-15(6-4-10)23-7-8-24-15/h9-10,22H,3-8H2,1-2H3
InChIKeyGCHCYVAHFQMINT-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.79
Rot. Bonds3

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

2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ol (PubChem CID 71257668) has the molecular formula C16H21F3N2O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ol
PubChem CID71257668
Molecular FormulaC16H21F3N2O4
Molecular Weight362.35 g/mol
Exact Mass362.15
IUPAC Name2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ol
SMILESCC(C)(O)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C16H21F3N2O4/c1-14(2,22)11-9-12(21-13(20-11)16(17,18)19)25-10-3-5-15(6-4-10)23-7-8-24-15/h9-10,22H,3-8H2,1-2H3
InChIKeyGCHCYVAHFQMINT-UHFFFAOYSA-N
XLogP2.79
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ol?
The IUPAC name of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ol (CID 71257668) is 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ol is CC(C)(O)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ol?
The InChIKey is GCHCYVAHFQMINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4/c1-14(2,22)11-9-12(21-13(20-11)16(17,18)19)25-10-3-5-15(6-4-10)23-7-8-24-15/h9-10,22H,3-8H2,1-2H3.
What are the key properties of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ol?
2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ol has a molecular weight of 362.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ol is sourced from PubChem (CID 71257668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).