3'-(3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]

C20H23F3O3 — CID 20816350

IUPAC3'-(3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
SMILESCc1cccc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)c1
InChIInChI=1S/C20H23F3O3/c1-12-3-2-4-15(5-12)20(24-11-18(21,22)23)19(25-26-20)16-7-13-6-14(9-16)10-17(19)8-13/h2-5,13-14,16-17H,6-11H2,1H3
InChIKeyVXGPATKPVAUGQR-UHFFFAOYSA-N
MW368.40 g/mol
LogP4.88
Rot. Bonds3

About 3'-(3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]

3'-(3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] (PubChem CID 20816350) has the molecular formula C20H23F3O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 3'-(3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane].

Molecular Properties

Compound Name3'-(3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
PubChem CID20816350
Molecular FormulaC20H23F3O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name3'-(3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
SMILESCc1cccc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)c1
InChIInChI=1S/C20H23F3O3/c1-12-3-2-4-15(5-12)20(24-11-18(21,22)23)19(25-26-20)16-7-13-6-14(9-16)10-17(19)8-13/h2-5,13-14,16-17H,6-11H2,1H3
InChIKeyVXGPATKPVAUGQR-UHFFFAOYSA-N
XLogP4.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3'-(3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]?
The IUPAC name of 3'-(3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] (CID 20816350) is 3'-(3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane].
What is the SMILES notation for 3'-(3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]?
The canonical SMILES for 3'-(3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] is Cc1cccc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)c1.
What is the InChIKey of 3'-(3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]?
The InChIKey is VXGPATKPVAUGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O3/c1-12-3-2-4-15(5-12)20(24-11-18(21,22)23)19(25-26-20)16-7-13-6-14(9-16)10-17(19)8-13/h2-5,13-14,16-17H,6-11H2,1H3.
What are the key properties of 3'-(3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]?
3'-(3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] has a molecular weight of 368.40 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] is sourced from PubChem (CID 20816350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).