1,1,1,3,3,3-hexafluoropropan-2-yl 2-(3-fluorophenoxy)-6-azaspiro[3.4]octane-6-carboxylate

C17H16F7NO3 — CID 138619105

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-(3-fluorophenoxy)-6-azaspiro[3.4]octane-6-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC(Oc3cccc(F)c3)C2)C1
InChIInChI=1S/C17H16F7NO3/c18-10-2-1-3-11(6-10)27-12-7-15(8-12)4-5-25(9-15)14(26)28-13(16(19,20)21)17(22,23)24/h1-3,6,12-13H,4-5,7-9H2
InChIKeyJEZHOHWWILAWFK-UHFFFAOYSA-N
MW415.31 g/mol
LogP4.69
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(3-fluorophenoxy)-6-azaspiro[3.4]octane-6-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-(3-fluorophenoxy)-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 138619105) has the molecular formula C17H16F7NO3 and a molecular weight of 415.31 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(3-fluorophenoxy)-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(3-fluorophenoxy)-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID138619105
Molecular FormulaC17H16F7NO3
Molecular Weight415.31 g/mol
Exact Mass415.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(3-fluorophenoxy)-6-azaspiro[3.4]octane-6-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC(Oc3cccc(F)c3)C2)C1
InChIInChI=1S/C17H16F7NO3/c18-10-2-1-3-11(6-10)27-12-7-15(8-12)4-5-25(9-15)14(26)28-13(16(19,20)21)17(22,23)24/h1-3,6,12-13H,4-5,7-9H2
InChIKeyJEZHOHWWILAWFK-UHFFFAOYSA-N
XLogP4.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(3-fluorophenoxy)-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(3-fluorophenoxy)-6-azaspiro[3.4]octane-6-carboxylate (CID 138619105) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(3-fluorophenoxy)-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(3-fluorophenoxy)-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(3-fluorophenoxy)-6-azaspiro[3.4]octane-6-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC(Oc3cccc(F)c3)C2)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(3-fluorophenoxy)-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is JEZHOHWWILAWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F7NO3/c18-10-2-1-3-11(6-10)27-12-7-15(8-12)4-5-25(9-15)14(26)28-13(16(19,20)21)17(22,23)24/h1-3,6,12-13H,4-5,7-9H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(3-fluorophenoxy)-6-azaspiro[3.4]octane-6-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(3-fluorophenoxy)-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 415.31 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(3-fluorophenoxy)-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 138619105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).