4,7-diazaspiro[2.5]octane-7-carbaldehyde;2,2,2-trifluoroacetic acid

C9H13F3N2O3 — CID 159341771

IUPAC4,7-diazaspiro[2.5]octane-7-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=CN1CCNC2(CC2)C1
InChIInChI=1S/C7H12N2O.C2HF3O2/c10-6-9-4-3-8-7(5-9)1-2-7;3-2(4,5)1(6)7/h6,8H,1-5H2;(H,6,7)
InChIKeyOHDURLQNMAUUDC-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.21
Rot. Bonds1

About 4,7-diazaspiro[2.5]octane-7-carbaldehyde;2,2,2-trifluoroacetic acid

4,7-diazaspiro[2.5]octane-7-carbaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 159341771) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 4,7-diazaspiro[2.5]octane-7-carbaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4,7-diazaspiro[2.5]octane-7-carbaldehyde;2,2,2-trifluoroacetic acid
PubChem CID159341771
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name4,7-diazaspiro[2.5]octane-7-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=CN1CCNC2(CC2)C1
InChIInChI=1S/C7H12N2O.C2HF3O2/c10-6-9-4-3-8-7(5-9)1-2-7;3-2(4,5)1(6)7/h6,8H,1-5H2;(H,6,7)
InChIKeyOHDURLQNMAUUDC-UHFFFAOYSA-N
XLogP0.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-diazaspiro[2.5]octane-7-carbaldehyde;2,2,2-trifluoroacetic acid?
The IUPAC name of 4,7-diazaspiro[2.5]octane-7-carbaldehyde;2,2,2-trifluoroacetic acid (CID 159341771) is 4,7-diazaspiro[2.5]octane-7-carbaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4,7-diazaspiro[2.5]octane-7-carbaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4,7-diazaspiro[2.5]octane-7-carbaldehyde;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=CN1CCNC2(CC2)C1.
What is the InChIKey of 4,7-diazaspiro[2.5]octane-7-carbaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is OHDURLQNMAUUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O.C2HF3O2/c10-6-9-4-3-8-7(5-9)1-2-7;3-2(4,5)1(6)7/h6,8H,1-5H2;(H,6,7).
What are the key properties of 4,7-diazaspiro[2.5]octane-7-carbaldehyde;2,2,2-trifluoroacetic acid?
4,7-diazaspiro[2.5]octane-7-carbaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 254.21 g/mol, XLogP of 0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diazaspiro[2.5]octane-7-carbaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159341771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).