7-[4-(trifluoromethoxy)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione

C13H11F3N2O3 — CID 115564979

IUPAC7-[4-(trifluoromethoxy)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESO=C1NC2(CCC2)C(=O)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)21-9-4-2-8(3-5-9)18-10(19)12(6-1-7-12)17-11(18)20/h2-5H,1,6-7H2,(H,17,20)
InChIKeyQHQGKCLJUPDJJX-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.56
Rot. Bonds2

About 7-[4-(trifluoromethoxy)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione

7-[4-(trifluoromethoxy)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione (PubChem CID 115564979) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 7-[4-(trifluoromethoxy)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione.

Molecular Properties

Compound Name7-[4-(trifluoromethoxy)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione
PubChem CID115564979
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name7-[4-(trifluoromethoxy)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESO=C1NC2(CCC2)C(=O)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)21-9-4-2-8(3-5-9)18-10(19)12(6-1-7-12)17-11(18)20/h2-5H,1,6-7H2,(H,17,20)
InChIKeyQHQGKCLJUPDJJX-UHFFFAOYSA-N
XLogP2.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(trifluoromethoxy)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
The IUPAC name of 7-[4-(trifluoromethoxy)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione (CID 115564979) is 7-[4-(trifluoromethoxy)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione.
What is the SMILES notation for 7-[4-(trifluoromethoxy)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
The canonical SMILES for 7-[4-(trifluoromethoxy)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione is O=C1NC2(CCC2)C(=O)N1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 7-[4-(trifluoromethoxy)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
The InChIKey is QHQGKCLJUPDJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c14-13(15,16)21-9-4-2-8(3-5-9)18-10(19)12(6-1-7-12)17-11(18)20/h2-5H,1,6-7H2,(H,17,20).
What are the key properties of 7-[4-(trifluoromethoxy)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
7-[4-(trifluoromethoxy)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione has a molecular weight of 300.24 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(trifluoromethoxy)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione is sourced from PubChem (CID 115564979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).