[3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid

C19H22BF3O5 — CID 10046394

IUPAC[3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid
SMILESOB(O)c1cccc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)c1
InChIInChI=1S/C19H22BF3O5/c21-17(22,23)10-26-19(13-2-1-3-16(9-13)20(24)25)18(27-28-19)14-5-11-4-12(7-14)8-15(18)6-11/h1-3,9,11-12,14-15,24-25H,4-8,10H2
InChIKeyJMPUWDALMXHRIP-UHFFFAOYSA-N
MW398.19 g/mol
LogP2.25
Rot. Bonds4

About [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid

[3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid (PubChem CID 10046394) has the molecular formula C19H22BF3O5 and a molecular weight of 398.19 g/mol. Its IUPAC name is [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid
PubChem CID10046394
Molecular FormulaC19H22BF3O5
Molecular Weight398.19 g/mol
Exact Mass398.15
IUPAC Name[3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid
SMILESOB(O)c1cccc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)c1
InChIInChI=1S/C19H22BF3O5/c21-17(22,23)10-26-19(13-2-1-3-16(9-13)20(24)25)18(27-28-19)14-5-11-4-12(7-14)8-15(18)6-11/h1-3,9,11-12,14-15,24-25H,4-8,10H2
InChIKeyJMPUWDALMXHRIP-UHFFFAOYSA-N
XLogP2.25
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.19
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid 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-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid?
The IUPAC name of [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid (CID 10046394) is [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid?
The canonical SMILES for [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid is OB(O)c1cccc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)c1.
What is the InChIKey of [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid?
The InChIKey is JMPUWDALMXHRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BF3O5/c21-17(22,23)10-26-19(13-2-1-3-16(9-13)20(24)25)18(27-28-19)14-5-11-4-12(7-14)8-15(18)6-11/h1-3,9,11-12,14-15,24-25H,4-8,10H2.
What are the key properties of [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid?
[3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid has a molecular weight of 398.19 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid is sourced from PubChem (CID 10046394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).