2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate

C20H24F2O3 — CID 58225967

IUPAC2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate
SMILESO=C(OCCOC12CC3CC(C1)CC(c1ccccc1)(C3)C2)C(F)F
InChIInChI=1S/C20H24F2O3/c21-17(22)18(23)24-6-7-25-20-11-14-8-15(12-20)10-19(9-14,13-20)16-4-2-1-3-5-16/h1-5,14-15,17H,6-13H2
InChIKeySPTJMCYUNAYEOI-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.10
Rot. Bonds6

About 2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate

2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate (PubChem CID 58225967) has the molecular formula C20H24F2O3 and a molecular weight of 350.41 g/mol. Its IUPAC name is 2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate.

Molecular Properties

Compound Name2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate
PubChem CID58225967
Molecular FormulaC20H24F2O3
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate
SMILESO=C(OCCOC12CC3CC(C1)CC(c1ccccc1)(C3)C2)C(F)F
InChIInChI=1S/C20H24F2O3/c21-17(22)18(23)24-6-7-25-20-11-14-8-15(12-20)10-19(9-14,13-20)16-4-2-1-3-5-16/h1-5,14-15,17H,6-13H2
InChIKeySPTJMCYUNAYEOI-UHFFFAOYSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate?
The IUPAC name of 2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate (CID 58225967) is 2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate.
What is the SMILES notation for 2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate?
The canonical SMILES for 2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate is O=C(OCCOC12CC3CC(C1)CC(c1ccccc1)(C3)C2)C(F)F.
What is the InChIKey of 2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate?
The InChIKey is SPTJMCYUNAYEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2O3/c21-17(22)18(23)24-6-7-25-20-11-14-8-15(12-20)10-19(9-14,13-20)16-4-2-1-3-5-16/h1-5,14-15,17H,6-13H2.
What are the key properties of 2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate?
2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate has a molecular weight of 350.41 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate is sourced from PubChem (CID 58225967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).