7-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C11H14F3N3O4 — CID 78995893

IUPAC7-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)CCOCC(F)(F)F)C2)N1
InChIInChI=1S/C11H14F3N3O4/c12-11(13,14)6-21-4-1-7(18)17-3-2-10(5-17)8(19)15-9(20)16-10/h1-6H2,(H2,15,16,19,20)
InChIKeyRHASJSGJZMDCMH-UHFFFAOYSA-N
MW309.24 g/mol
LogP-0.23
Rot. Bonds4

About 7-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 78995893) has the molecular formula C11H14F3N3O4 and a molecular weight of 309.24 g/mol. Its IUPAC name is 7-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID78995893
Molecular FormulaC11H14F3N3O4
Molecular Weight309.24 g/mol
Exact Mass309.09
IUPAC Name7-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)CCOCC(F)(F)F)C2)N1
InChIInChI=1S/C11H14F3N3O4/c12-11(13,14)6-21-4-1-7(18)17-3-2-10(5-17)8(19)15-9(20)16-10/h1-6H2,(H2,15,16,19,20)
InChIKeyRHASJSGJZMDCMH-UHFFFAOYSA-N
XLogP-0.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 78995893) is 7-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is O=C1NC(=O)C2(CCN(C(=O)CCOCC(F)(F)F)C2)N1.
What is the InChIKey of 7-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is RHASJSGJZMDCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O4/c12-11(13,14)6-21-4-1-7(18)17-3-2-10(5-17)8(19)15-9(20)16-10/h1-6H2,(H2,15,16,19,20).
What are the key properties of 7-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 309.24 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 78995893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).