6-azaspiro[2.5]octan-2-one;2,2,2-trifluoroacetic acid

C9H12F3NO3 — CID 161277876

IUPAC6-azaspiro[2.5]octan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC12CCNCC2
InChIInChI=1S/C7H11NO.C2HF3O2/c9-6-5-7(6)1-3-8-4-2-7;3-2(4,5)1(6)7/h8H,1-5H2;(H,6,7)
InChIKeyUIRJIKBKDNMVEM-UHFFFAOYSA-N
MW239.19 g/mol
LogP0.96
Rot. Bonds

About 6-azaspiro[2.5]octan-2-one;2,2,2-trifluoroacetic acid

6-azaspiro[2.5]octan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 161277876) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 6-azaspiro[2.5]octan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-azaspiro[2.5]octan-2-one;2,2,2-trifluoroacetic acid
PubChem CID161277876
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name6-azaspiro[2.5]octan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC12CCNCC2
InChIInChI=1S/C7H11NO.C2HF3O2/c9-6-5-7(6)1-3-8-4-2-7;3-2(4,5)1(6)7/h8H,1-5H2;(H,6,7)
InChIKeyUIRJIKBKDNMVEM-UHFFFAOYSA-N
XLogP0.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-azaspiro[2.5]octan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-azaspiro[2.5]octan-2-one;2,2,2-trifluoroacetic acid (CID 161277876) is 6-azaspiro[2.5]octan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-azaspiro[2.5]octan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-azaspiro[2.5]octan-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC12CCNCC2.
What is the InChIKey of 6-azaspiro[2.5]octan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is UIRJIKBKDNMVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.C2HF3O2/c9-6-5-7(6)1-3-8-4-2-7;3-2(4,5)1(6)7/h8H,1-5H2;(H,6,7).
What are the key properties of 6-azaspiro[2.5]octan-2-one;2,2,2-trifluoroacetic acid?
6-azaspiro[2.5]octan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 239.19 g/mol, XLogP of 0.96, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azaspiro[2.5]octan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161277876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).