[3-(2,2-difluoropropanoyloxy)-1-adamantyl] imidazole-1-carboxylate

C17H20F2N2O4 — CID 58400479

IUPAC[3-(2,2-difluoropropanoyloxy)-1-adamantyl] imidazole-1-carboxylate
SMILESCC(F)(F)C(=O)OC12CC3CC(CC(OC(=O)n4ccnc4)(C3)C1)C2
InChIInChI=1S/C17H20F2N2O4/c1-15(18,19)13(22)24-16-5-11-4-12(6-16)8-17(7-11,9-16)25-14(23)21-3-2-20-10-21/h2-3,10-12H,4-9H2,1H3
InChIKeyWYTNYBGFUHNMMH-UHFFFAOYSA-N
MW354.35 g/mol
LogP3.16
Rot. Bonds3

About [3-(2,2-difluoropropanoyloxy)-1-adamantyl] imidazole-1-carboxylate

[3-(2,2-difluoropropanoyloxy)-1-adamantyl] imidazole-1-carboxylate (PubChem CID 58400479) has the molecular formula C17H20F2N2O4 and a molecular weight of 354.35 g/mol. Its IUPAC name is [3-(2,2-difluoropropanoyloxy)-1-adamantyl] imidazole-1-carboxylate.

Molecular Properties

Compound Name[3-(2,2-difluoropropanoyloxy)-1-adamantyl] imidazole-1-carboxylate
PubChem CID58400479
Molecular FormulaC17H20F2N2O4
Molecular Weight354.35 g/mol
Exact Mass354.14
IUPAC Name[3-(2,2-difluoropropanoyloxy)-1-adamantyl] imidazole-1-carboxylate
SMILESCC(F)(F)C(=O)OC12CC3CC(CC(OC(=O)n4ccnc4)(C3)C1)C2
InChIInChI=1S/C17H20F2N2O4/c1-15(18,19)13(22)24-16-5-11-4-12(6-16)8-17(7-11,9-16)25-14(23)21-3-2-20-10-21/h2-3,10-12H,4-9H2,1H3
InChIKeyWYTNYBGFUHNMMH-UHFFFAOYSA-N
XLogP3.16
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2-difluoropropanoyloxy)-1-adamantyl] imidazole-1-carboxylate?
The IUPAC name of [3-(2,2-difluoropropanoyloxy)-1-adamantyl] imidazole-1-carboxylate (CID 58400479) is [3-(2,2-difluoropropanoyloxy)-1-adamantyl] imidazole-1-carboxylate.
What is the SMILES notation for [3-(2,2-difluoropropanoyloxy)-1-adamantyl] imidazole-1-carboxylate?
The canonical SMILES for [3-(2,2-difluoropropanoyloxy)-1-adamantyl] imidazole-1-carboxylate is CC(F)(F)C(=O)OC12CC3CC(CC(OC(=O)n4ccnc4)(C3)C1)C2.
What is the InChIKey of [3-(2,2-difluoropropanoyloxy)-1-adamantyl] imidazole-1-carboxylate?
The InChIKey is WYTNYBGFUHNMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O4/c1-15(18,19)13(22)24-16-5-11-4-12(6-16)8-17(7-11,9-16)25-14(23)21-3-2-20-10-21/h2-3,10-12H,4-9H2,1H3.
What are the key properties of [3-(2,2-difluoropropanoyloxy)-1-adamantyl] imidazole-1-carboxylate?
[3-(2,2-difluoropropanoyloxy)-1-adamantyl] imidazole-1-carboxylate has a molecular weight of 354.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-difluoropropanoyloxy)-1-adamantyl] imidazole-1-carboxylate is sourced from PubChem (CID 58400479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).