6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde

C10H11F3N4O — CID 170774045

IUPAC6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde
SMILESO=CN1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C10H11F3N4O/c11-10(12,13)8-14-5-17(15-8)7-1-9(2-7)3-16(4-9)6-18/h5-7H,1-4H2
InChIKeyGHMNEODOXZHOMV-UHFFFAOYSA-N
MW260.22 g/mol
LogP1.09
Rot. Bonds2

About 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde

6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde (PubChem CID 170774045) has the molecular formula C10H11F3N4O and a molecular weight of 260.22 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde
PubChem CID170774045
Molecular FormulaC10H11F3N4O
Molecular Weight260.22 g/mol
Exact Mass260.09
IUPAC Name6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde
SMILESO=CN1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C10H11F3N4O/c11-10(12,13)8-14-5-17(15-8)7-1-9(2-7)3-16(4-9)6-18/h5-7H,1-4H2
InChIKeyGHMNEODOXZHOMV-UHFFFAOYSA-N
XLogP1.09
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde?
The IUPAC name of 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde (CID 170774045) is 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde.
What is the SMILES notation for 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde?
The canonical SMILES for 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde is O=CN1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1.
What is the InChIKey of 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde?
The InChIKey is GHMNEODOXZHOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O/c11-10(12,13)8-14-5-17(15-8)7-1-9(2-7)3-16(4-9)6-18/h5-7H,1-4H2.
What are the key properties of 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde?
6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde has a molecular weight of 260.22 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde is sourced from PubChem (CID 170774045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).