2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane

C18H24F6O3 — CID 23405396

IUPAC2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane
SMILESCCOCOC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C4CO4)(C3)C1)C2
InChIInChI=1S/C18H24F6O3/c1-2-25-10-27-16(17(19,20)21,18(22,23)24)15-6-11-3-12(7-15)5-14(4-11,9-15)13-8-26-13/h11-13H,2-10H2,1H3
InChIKeyPHTVPKYELYLCLG-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.85
Rot. Bonds6

About 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane

2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane (PubChem CID 23405396) has the molecular formula C18H24F6O3 and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane.

Molecular Properties

Compound Name2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane
PubChem CID23405396
Molecular FormulaC18H24F6O3
Molecular Weight402.38 g/mol
Exact Mass402.16
IUPAC Name2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane
SMILESCCOCOC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C4CO4)(C3)C1)C2
InChIInChI=1S/C18H24F6O3/c1-2-25-10-27-16(17(19,20)21,18(22,23)24)15-6-11-3-12(7-15)5-14(4-11,9-15)13-8-26-13/h11-13H,2-10H2,1H3
InChIKeyPHTVPKYELYLCLG-UHFFFAOYSA-N
XLogP4.85
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1-Ethoxyethoxy)-1,1,1,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl]-3-hexan-3-yladamantane
CID 23405307
1-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane
CID 23405322
2-[1,1,1,3,3,3-Hexafluoro-2-(3-hexan-3-yloxy-1-adamantyl)propan-2-yl]oxyoxane
CID 23405349
1-[1,1,1,3,3,4,4,5,5,6,6,6-Dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane
CID 23405436
1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-Docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane
CID 23405521
1-[1,1,1,3,3,3-Hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl]adamantane
CID 58820886
1-Butan-2-yloxy-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane
CID 58820899
1-Butan-2-yl-3,5-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 58820955
2-[3-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane;1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane
CID 157348842
1,3-Bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-(3-methylbutan-2-yl)cyclohexane
CID 162549766

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane?
The IUPAC name of 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane (CID 23405396) is 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane.
What is the SMILES notation for 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane?
The canonical SMILES for 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane is CCOCOC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C4CO4)(C3)C1)C2.
What is the InChIKey of 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane?
The InChIKey is PHTVPKYELYLCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6O3/c1-2-25-10-27-16(17(19,20)21,18(22,23)24)15-6-11-3-12(7-15)5-14(4-11,9-15)13-8-26-13/h11-13H,2-10H2,1H3.
What are the key properties of 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane?
2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane has a molecular weight of 402.38 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane is sourced from PubChem (CID 23405396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).