1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate

C16H15F7N2O3 — CID 138619188

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CCC(Oc3cncc(F)c3)C2)C1
InChIInChI=1S/C16H15F7N2O3/c17-9-3-11(6-24-5-9)27-10-1-2-14(4-10)7-25(8-14)13(26)28-12(15(18,19)20)16(21,22)23/h3,5-6,10,12H,1-2,4,7-8H2
InChIKeyFPNBRHOFNHNGQC-UHFFFAOYSA-N
MW416.29 g/mol
LogP4.08
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 138619188) has the molecular formula C16H15F7N2O3 and a molecular weight of 416.29 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID138619188
Molecular FormulaC16H15F7N2O3
Molecular Weight416.29 g/mol
Exact Mass416.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CCC(Oc3cncc(F)c3)C2)C1
InChIInChI=1S/C16H15F7N2O3/c17-9-3-11(6-24-5-9)27-10-1-2-14(4-10)7-25(8-14)13(26)28-12(15(18,19)20)16(21,22)23/h3,5-6,10,12H,1-2,4,7-8H2
InChIKeyFPNBRHOFNHNGQC-UHFFFAOYSA-N
XLogP4.08
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate (CID 138619188) is 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CCC(Oc3cncc(F)c3)C2)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is FPNBRHOFNHNGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F7N2O3/c17-9-3-11(6-24-5-9)27-10-1-2-14(4-10)7-25(8-14)13(26)28-12(15(18,19)20)16(21,22)23/h3,5-6,10,12H,1-2,4,7-8H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 416.29 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 138619188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).