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

C17H22F3NO4 — CID 71257560

IUPAC2-[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-(trifluoromethyl)-4-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO4/c1-15(2,22)11-9-13(17(18,19)20)21-14(10-11)25-12-3-5-16(6-4-12)23-7-8-24-16/h9-10,12,22H,3-8H2,1-2H3
InChIKeyOCIXLXWWRXKHSP-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.39
Rot. Bonds3

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

2-[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-(trifluoromethyl)-4-pyridinyl]propan-2-ol (PubChem CID 71257560) has the molecular formula C17H22F3NO4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-(trifluoromethyl)-4-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-(trifluoromethyl)-4-pyridinyl]propan-2-ol
PubChem CID71257560
Molecular FormulaC17H22F3NO4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Name2-[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-(trifluoromethyl)-4-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO4/c1-15(2,22)11-9-13(17(18,19)20)21-14(10-11)25-12-3-5-16(6-4-12)23-7-8-24-16/h9-10,12,22H,3-8H2,1-2H3
InChIKeyOCIXLXWWRXKHSP-UHFFFAOYSA-N
XLogP3.39
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-(trifluoromethyl)-4-pyridinyl]propan-2-ol?
The IUPAC name of 2-[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-(trifluoromethyl)-4-pyridinyl]propan-2-ol (CID 71257560) is 2-[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-(trifluoromethyl)-4-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-(trifluoromethyl)-4-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-(trifluoromethyl)-4-pyridinyl]propan-2-ol is CC(C)(O)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-(trifluoromethyl)-4-pyridinyl]propan-2-ol?
The InChIKey is OCIXLXWWRXKHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO4/c1-15(2,22)11-9-13(17(18,19)20)21-14(10-11)25-12-3-5-16(6-4-12)23-7-8-24-16/h9-10,12,22H,3-8H2,1-2H3.
What are the key properties of 2-[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-(trifluoromethyl)-4-pyridinyl]propan-2-ol?
2-[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-(trifluoromethyl)-4-pyridinyl]propan-2-ol has a molecular weight of 361.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-(trifluoromethyl)-4-pyridinyl]propan-2-ol is sourced from PubChem (CID 71257560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).