3-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-1-azaspiro[4.4]nonane-2,4-dione

C15H12Br2F3NO3 — CID 66660197

IUPAC3-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-1-azaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)C1c1c(Br)cc(OC(F)(F)F)cc1Br
InChIInChI=1S/C15H12Br2F3NO3/c16-8-5-7(24-15(18,19)20)6-9(17)10(8)11-12(22)14(21-13(11)23)3-1-2-4-14/h5-6,11H,1-4H2,(H,21,23)
InChIKeyHOCQORRRFFIUOG-UHFFFAOYSA-N
MW471.07 g/mol
LogP4.21
Rot. Bonds2

About 3-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-1-azaspiro[4.4]nonane-2,4-dione

3-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-1-azaspiro[4.4]nonane-2,4-dione (PubChem CID 66660197) has the molecular formula C15H12Br2F3NO3 and a molecular weight of 471.07 g/mol. Its IUPAC name is 3-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-1-azaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-1-azaspiro[4.4]nonane-2,4-dione
PubChem CID66660197
Molecular FormulaC15H12Br2F3NO3
Molecular Weight471.07 g/mol
Exact Mass468.91
IUPAC Name3-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-1-azaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)C1c1c(Br)cc(OC(F)(F)F)cc1Br
InChIInChI=1S/C15H12Br2F3NO3/c16-8-5-7(24-15(18,19)20)6-9(17)10(8)11-12(22)14(21-13(11)23)3-1-2-4-14/h5-6,11H,1-4H2,(H,21,23)
InChIKeyHOCQORRRFFIUOG-UHFFFAOYSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.07
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-1-azaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-1-azaspiro[4.4]nonane-2,4-dione (CID 66660197) is 3-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-1-azaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-1-azaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-1-azaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCCC2)C(=O)C1c1c(Br)cc(OC(F)(F)F)cc1Br.
What is the InChIKey of 3-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-1-azaspiro[4.4]nonane-2,4-dione?
The InChIKey is HOCQORRRFFIUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2F3NO3/c16-8-5-7(24-15(18,19)20)6-9(17)10(8)11-12(22)14(21-13(11)23)3-1-2-4-14/h5-6,11H,1-4H2,(H,21,23).
What are the key properties of 3-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-1-azaspiro[4.4]nonane-2,4-dione?
3-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-1-azaspiro[4.4]nonane-2,4-dione has a molecular weight of 471.07 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-1-azaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 66660197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).