(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate

C8H8F5NO3 — CID 146272826

IUPAC(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate
SMILESO=C(OC1NCC12CC(F)(F)CO2)C(F)(F)F
InChIInChI=1S/C8H8F5NO3/c9-7(10)1-6(16-3-7)2-14-4(6)17-5(15)8(11,12)13/h4,14H,1-3H2
InChIKeyGKWCVOJYFFOTNF-UHFFFAOYSA-N
MW261.15 g/mol
LogP0.82
Rot. Bonds1

About (7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate

(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate (PubChem CID 146272826) has the molecular formula C8H8F5NO3 and a molecular weight of 261.15 g/mol. Its IUPAC name is (7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate
PubChem CID146272826
Molecular FormulaC8H8F5NO3
Molecular Weight261.15 g/mol
Exact Mass261.04
IUPAC Name(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate
SMILESO=C(OC1NCC12CC(F)(F)CO2)C(F)(F)F
InChIInChI=1S/C8H8F5NO3/c9-7(10)1-6(16-3-7)2-14-4(6)17-5(15)8(11,12)13/h4,14H,1-3H2
InChIKeyGKWCVOJYFFOTNF-UHFFFAOYSA-N
XLogP0.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate (CID 146272826) is (7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate is O=C(OC1NCC12CC(F)(F)CO2)C(F)(F)F.
What is the InChIKey of (7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate?
The InChIKey is GKWCVOJYFFOTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F5NO3/c9-7(10)1-6(16-3-7)2-14-4(6)17-5(15)8(11,12)13/h4,14H,1-3H2.
What are the key properties of (7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate?
(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate has a molecular weight of 261.15 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 146272826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).