2,8-diazadispiro[3.1.46.14]undecan-9-one;2,2,2-trifluoroacetic acid

C11H15F3N2O3 — CID 172915591

IUPAC2,8-diazadispiro[3.1.46.14]undecan-9-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC2(CN1)CC1(CNC1)C2
InChIInChI=1S/C9H14N2O.C2HF3O2/c12-7-1-8(6-11-7)2-9(3-8)4-10-5-9;3-2(4,5)1(6)7/h10H,1-6H2,(H,11,12);(H,6,7)
InChIKeyBMINMCRYYLCRJR-UHFFFAOYSA-N
MW280.25 g/mol
LogP0.51
Rot. Bonds

About 2,8-diazadispiro[3.1.46.14]undecan-9-one;2,2,2-trifluoroacetic acid

2,8-diazadispiro[3.1.46.14]undecan-9-one;2,2,2-trifluoroacetic acid (PubChem CID 172915591) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is 2,8-diazadispiro[3.1.46.14]undecan-9-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,8-diazadispiro[3.1.46.14]undecan-9-one;2,2,2-trifluoroacetic acid
PubChem CID172915591
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name2,8-diazadispiro[3.1.46.14]undecan-9-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC2(CN1)CC1(CNC1)C2
InChIInChI=1S/C9H14N2O.C2HF3O2/c12-7-1-8(6-11-7)2-9(3-8)4-10-5-9;3-2(4,5)1(6)7/h10H,1-6H2,(H,11,12);(H,6,7)
InChIKeyBMINMCRYYLCRJR-UHFFFAOYSA-N
XLogP0.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,8-diazadispiro[3.1.46.14]undecan-9-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,8-diazadispiro[3.1.46.14]undecan-9-one;2,2,2-trifluoroacetic acid (CID 172915591) is 2,8-diazadispiro[3.1.46.14]undecan-9-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,8-diazadispiro[3.1.46.14]undecan-9-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,8-diazadispiro[3.1.46.14]undecan-9-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC2(CN1)CC1(CNC1)C2.
What is the InChIKey of 2,8-diazadispiro[3.1.46.14]undecan-9-one;2,2,2-trifluoroacetic acid?
The InChIKey is BMINMCRYYLCRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O.C2HF3O2/c12-7-1-8(6-11-7)2-9(3-8)4-10-5-9;3-2(4,5)1(6)7/h10H,1-6H2,(H,11,12);(H,6,7).
What are the key properties of 2,8-diazadispiro[3.1.46.14]undecan-9-one;2,2,2-trifluoroacetic acid?
2,8-diazadispiro[3.1.46.14]undecan-9-one;2,2,2-trifluoroacetic acid has a molecular weight of 280.25 g/mol, XLogP of 0.51, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diazadispiro[3.1.46.14]undecan-9-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172915591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).