[2-(1-adamantyl)-2-oxoethyl] 2,6-difluorobenzoate

C19H20F2O3 — CID 4783354

IUPAC[2-(1-adamantyl)-2-oxoethyl] 2,6-difluorobenzoate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1c(F)cccc1F
InChIInChI=1S/C19H20F2O3/c20-14-2-1-3-15(21)17(14)18(23)24-10-16(22)19-7-11-4-12(8-19)6-13(5-11)9-19/h1-3,11-13H,4-10H2
InChIKeyQERCSWYLQYLXJP-UHFFFAOYSA-N
MW334.36 g/mol
LogP3.91
Rot. Bonds4

About [2-(1-adamantyl)-2-oxoethyl] 2,6-difluorobenzoate

[2-(1-adamantyl)-2-oxoethyl] 2,6-difluorobenzoate (PubChem CID 4783354) has the molecular formula C19H20F2O3 and a molecular weight of 334.36 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 2,6-difluorobenzoate
PubChem CID4783354
Molecular FormulaC19H20F2O3
Molecular Weight334.36 g/mol
Exact Mass334.14
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 2,6-difluorobenzoate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1c(F)cccc1F
InChIInChI=1S/C19H20F2O3/c20-14-2-1-3-15(21)17(14)18(23)24-10-16(22)19-7-11-4-12(8-19)6-13(5-11)9-19/h1-3,11-13H,4-10H2
InChIKeyQERCSWYLQYLXJP-UHFFFAOYSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2,6-difluorobenzoate (CID 4783354) is [2-(1-adamantyl)-2-oxoethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 2,6-difluorobenzoate is O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1c(F)cccc1F.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 2,6-difluorobenzoate?
The InChIKey is QERCSWYLQYLXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O3/c20-14-2-1-3-15(21)17(14)18(23)24-10-16(22)19-7-11-4-12(8-19)6-13(5-11)9-19/h1-3,11-13H,4-10H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 2,6-difluorobenzoate?
[2-(1-adamantyl)-2-oxoethyl] 2,6-difluorobenzoate has a molecular weight of 334.36 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 4783354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).