[2-chloro-5-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid

C19H21BClF3O5 — CID 20816336

IUPAC[2-chloro-5-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid
SMILESOB(O)c1cc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)ccc1Cl
InChIInChI=1S/C19H21BClF3O5/c21-16-2-1-12(8-15(16)20(25)26)19(27-9-17(22,23)24)18(28-29-19)13-4-10-3-11(6-13)7-14(18)5-10/h1-2,8,10-11,13-14,25-26H,3-7,9H2
InChIKeyXIHMCXDLMVZPPR-UHFFFAOYSA-N
MW432.63 g/mol
LogP2.91
Rot. Bonds4

About [2-chloro-5-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid

[2-chloro-5-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid (PubChem CID 20816336) has the molecular formula C19H21BClF3O5 and a molecular weight of 432.63 g/mol. Its IUPAC name is [2-chloro-5-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-chloro-5-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid
PubChem CID20816336
Molecular FormulaC19H21BClF3O5
Molecular Weight432.63 g/mol
Exact Mass432.11
IUPAC Name[2-chloro-5-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid
SMILESOB(O)c1cc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)ccc1Cl
InChIInChI=1S/C19H21BClF3O5/c21-16-2-1-12(8-15(16)20(25)26)19(27-9-17(22,23)24)18(28-29-19)13-4-10-3-11(6-13)7-14(18)5-10/h1-2,8,10-11,13-14,25-26H,3-7,9H2
InChIKeyXIHMCXDLMVZPPR-UHFFFAOYSA-N
XLogP2.91
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 52.91
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 [2-chloro-5-[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

Related Compounds

[3-[3'-(2,2,2-Trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid
CID 10046394
3'-(4-Chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
CID 20816342
3'-(3-Methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
CID 20816350
1-Chloro-3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]
CID 57579499
3'-(4-Chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
CID 58711617
1-Chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
CID 91372090
[2-Chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid
CID 10001299
[3-(1-Chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid
CID 10316743
[2-Chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid
CID 11741616
1-Chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]
CID 20816327
[2-Chloro-5-(3-methoxyspiro[dioxetane-4,14'-tricyclo[8.3.1.03,8]tetradec-3(8)-ene]-3-yl)phenyl]boronic acid
CID 20816358
3'-(4-Chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]
CID 57755327

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid?
The IUPAC name of [2-chloro-5-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid (CID 20816336) is [2-chloro-5-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid.
What is the SMILES notation for [2-chloro-5-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid?
The canonical SMILES for [2-chloro-5-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid is OB(O)c1cc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)ccc1Cl.
What is the InChIKey of [2-chloro-5-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid?
The InChIKey is XIHMCXDLMVZPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BClF3O5/c21-16-2-1-12(8-15(16)20(25)26)19(27-9-17(22,23)24)18(28-29-19)13-4-10-3-11(6-13)7-14(18)5-10/h1-2,8,10-11,13-14,25-26H,3-7,9H2.
What are the key properties of [2-chloro-5-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid?
[2-chloro-5-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid has a molecular weight of 432.63 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid is sourced from PubChem (CID 20816336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).