3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-azaspiro[4.5]decane-2,4-dione

C19H22F3NO3 — CID 67133537

IUPAC3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-azaspiro[4.5]decane-2,4-dione
SMILESCc1cc(OCC(F)(F)F)cc(C)c1C1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C19H22F3NO3/c1-11-8-13(26-10-19(20,21)22)9-12(2)14(11)15-16(24)18(23-17(15)25)6-4-3-5-7-18/h8-9,15H,3-7,10H2,1-2H3,(H,23,25)
InChIKeyOBFNCPXVSYRXLJ-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.73
Rot. Bonds3

About 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-azaspiro[4.5]decane-2,4-dione

3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-azaspiro[4.5]decane-2,4-dione (PubChem CID 67133537) has the molecular formula C19H22F3NO3 and a molecular weight of 369.38 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-azaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-azaspiro[4.5]decane-2,4-dione
PubChem CID67133537
Molecular FormulaC19H22F3NO3
Molecular Weight369.38 g/mol
Exact Mass369.16
IUPAC Name3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-azaspiro[4.5]decane-2,4-dione
SMILESCc1cc(OCC(F)(F)F)cc(C)c1C1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C19H22F3NO3/c1-11-8-13(26-10-19(20,21)22)9-12(2)14(11)15-16(24)18(23-17(15)25)6-4-3-5-7-18/h8-9,15H,3-7,10H2,1-2H3,(H,23,25)
InChIKeyOBFNCPXVSYRXLJ-UHFFFAOYSA-N
XLogP3.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.73
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-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-azaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-azaspiro[4.5]decane-2,4-dione (CID 67133537) is 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-azaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-azaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-azaspiro[4.5]decane-2,4-dione is Cc1cc(OCC(F)(F)F)cc(C)c1C1C(=O)NC2(CCCCC2)C1=O.
What is the InChIKey of 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-azaspiro[4.5]decane-2,4-dione?
The InChIKey is OBFNCPXVSYRXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO3/c1-11-8-13(26-10-19(20,21)22)9-12(2)14(11)15-16(24)18(23-17(15)25)6-4-3-5-7-18/h8-9,15H,3-7,10H2,1-2H3,(H,23,25).
What are the key properties of 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-azaspiro[4.5]decane-2,4-dione?
3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-azaspiro[4.5]decane-2,4-dione has a molecular weight of 369.38 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-azaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 67133537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).