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

C20H22ClF3O3 — CID 20816342

IUPAC3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
SMILESCc1cc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)ccc1Cl
InChIInChI=1S/C20H22ClF3O3/c1-11-4-14(2-3-17(11)21)20(25-10-18(22,23)24)19(26-27-20)15-6-12-5-13(8-15)9-16(19)7-12/h2-4,12-13,15-16H,5-10H2,1H3
InChIKeyHJBYLXWDBFEFCH-UHFFFAOYSA-N
MW402.84 g/mol
LogP5.54
Rot. Bonds3

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

3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] (PubChem CID 20816342) has the molecular formula C20H22ClF3O3 and a molecular weight of 402.84 g/mol. Its IUPAC name is 3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane].

Molecular Properties

Compound Name3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
PubChem CID20816342
Molecular FormulaC20H22ClF3O3
Molecular Weight402.84 g/mol
Exact Mass402.12
IUPAC Name3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
SMILESCc1cc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)ccc1Cl
InChIInChI=1S/C20H22ClF3O3/c1-11-4-14(2-3-17(11)21)20(25-10-18(22,23)24)19(26-27-20)15-6-12-5-13(8-15)9-16(19)7-12/h2-4,12-13,15-16H,5-10H2,1H3
InChIKeyHJBYLXWDBFEFCH-UHFFFAOYSA-N
XLogP5.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.84
LogP ≤ 55.54
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'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]?
The IUPAC name of 3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] (CID 20816342) is 3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane].
What is the SMILES notation for 3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]?
The canonical SMILES for 3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] is Cc1cc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)ccc1Cl.
What is the InChIKey of 3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]?
The InChIKey is HJBYLXWDBFEFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3O3/c1-11-4-14(2-3-17(11)21)20(25-10-18(22,23)24)19(26-27-20)15-6-12-5-13(8-15)9-16(19)7-12/h2-4,12-13,15-16H,5-10H2,1H3.
What are the key properties of 3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]?
3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] has a molecular weight of 402.84 g/mol, XLogP of 5.54, 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-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] is sourced from PubChem (CID 20816342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).