2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate

C19H25F5O5 — CID 157265352

IUPAC2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCOC12CC3CC(C1)C1(OCC(F)(F)C(CF)O1)C(C3)C2
InChIInChI=1S/C19H25F5O5/c1-16(21,22)15(25)26-2-3-27-17-6-11-4-12(7-17)19(13(5-11)8-17)28-10-18(23,24)14(9-20)29-19/h11-14H,2-10H2,1H3
InChIKeyPVHSRPKMHADUDJ-UHFFFAOYSA-N
MW428.39 g/mol
LogP3.50
Rot. Bonds6

About 2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate

2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate (PubChem CID 157265352) has the molecular formula C19H25F5O5 and a molecular weight of 428.39 g/mol. Its IUPAC name is 2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate
PubChem CID157265352
Molecular FormulaC19H25F5O5
Molecular Weight428.39 g/mol
Exact Mass428.16
IUPAC Name2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCOC12CC3CC(C1)C1(OCC(F)(F)C(CF)O1)C(C3)C2
InChIInChI=1S/C19H25F5O5/c1-16(21,22)15(25)26-2-3-27-17-6-11-4-12(7-17)19(13(5-11)8-17)28-10-18(23,24)14(9-20)29-19/h11-14H,2-10H2,1H3
InChIKeyPVHSRPKMHADUDJ-UHFFFAOYSA-N
XLogP3.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate 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 2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate?
The IUPAC name of 2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate (CID 157265352) is 2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate.
What is the SMILES notation for 2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate?
The canonical SMILES for 2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCCOC12CC3CC(C1)C1(OCC(F)(F)C(CF)O1)C(C3)C2.
What is the InChIKey of 2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate?
The InChIKey is PVHSRPKMHADUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F5O5/c1-16(21,22)15(25)26-2-3-27-17-6-11-4-12(7-17)19(13(5-11)8-17)28-10-18(23,24)14(9-20)29-19/h11-14H,2-10H2,1H3.
What are the key properties of 2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate?
2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate has a molecular weight of 428.39 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate is sourced from PubChem (CID 157265352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).