3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]

C21H24ClF3O3 — CID 58711617

IUPAC3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
SMILESCc1cc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)cc(C)c1Cl
InChIInChI=1S/C21H24ClF3O3/c1-11-3-17(4-12(2)18(11)22)21(26-10-19(23,24)25)20(27-28-21)15-6-13-5-14(8-15)9-16(20)7-13/h3-4,13-16H,5-10H2,1-2H3
InChIKeyMUQQMOVUMBMRAK-UHFFFAOYSA-N
MW416.87 g/mol
LogP5.85
Rot. Bonds3

About 3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]

3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] (PubChem CID 58711617) has the molecular formula C21H24ClF3O3 and a molecular weight of 416.87 g/mol. Its IUPAC name is 3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane].

Molecular Properties

Compound Name3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
PubChem CID58711617
Molecular FormulaC21H24ClF3O3
Molecular Weight416.87 g/mol
Exact Mass416.14
IUPAC Name3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
SMILESCc1cc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)cc(C)c1Cl
InChIInChI=1S/C21H24ClF3O3/c1-11-3-17(4-12(2)18(11)22)21(26-10-19(23,24)25)20(27-28-21)15-6-13-5-14(8-15)9-16(20)7-13/h3-4,13-16H,5-10H2,1-2H3
InChIKeyMUQQMOVUMBMRAK-UHFFFAOYSA-N
XLogP5.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.87
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]?
The IUPAC name of 3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] (CID 58711617) is 3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane].
What is the SMILES notation for 3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]?
The canonical SMILES for 3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] is Cc1cc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)cc(C)c1Cl.
What is the InChIKey of 3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]?
The InChIKey is MUQQMOVUMBMRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3O3/c1-11-3-17(4-12(2)18(11)22)21(26-10-19(23,24)25)20(27-28-21)15-6-13-5-14(8-15)9-16(20)7-13/h3-4,13-16H,5-10H2,1-2H3.
What are the key properties of 3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]?
3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] has a molecular weight of 416.87 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] is sourced from PubChem (CID 58711617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).