[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methylbenzoate

C22H26F2O4 — CID 58226325

IUPAC[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1
InChIInChI=1S/C22H26F2O4/c1-14-3-5-17(6-4-14)18(25)28-22-10-15-7-16(11-22)9-21(8-15,12-22)13-27-19(26)20(2,23)24/h3-6,15-16H,7-13H2,1-2H3
InChIKeyNTCHQKZCRAZMNY-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.69
Rot. Bonds5

About [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methylbenzoate

[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methylbenzoate (PubChem CID 58226325) has the molecular formula C22H26F2O4 and a molecular weight of 392.44 g/mol. Its IUPAC name is [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methylbenzoate
PubChem CID58226325
Molecular FormulaC22H26F2O4
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1
InChIInChI=1S/C22H26F2O4/c1-14-3-5-17(6-4-14)18(25)28-22-10-15-7-16(11-22)9-21(8-15,12-22)13-27-19(26)20(2,23)24/h3-6,15-16H,7-13H2,1-2H3
InChIKeyNTCHQKZCRAZMNY-UHFFFAOYSA-N
XLogP4.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methylbenzoate?
The IUPAC name of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methylbenzoate (CID 58226325) is [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methylbenzoate.
What is the SMILES notation for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methylbenzoate?
The canonical SMILES for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methylbenzoate is Cc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.
What is the InChIKey of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methylbenzoate?
The InChIKey is NTCHQKZCRAZMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O4/c1-14-3-5-17(6-4-14)18(25)28-22-10-15-7-16(11-22)9-21(8-15,12-22)13-27-19(26)20(2,23)24/h3-6,15-16H,7-13H2,1-2H3.
What are the key properties of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methylbenzoate?
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methylbenzoate has a molecular weight of 392.44 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methylbenzoate is sourced from PubChem (CID 58226325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).