(3-fluoro-1-adamantyl)methyl acetate

C13H19FO2 — CID 23234393

IUPAC(3-fluoro-1-adamantyl)methyl acetate
SMILESCC(=O)OCC12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C13H19FO2/c1-9(15)16-8-12-3-10-2-11(4-12)6-13(14,5-10)7-12/h10-11H,2-8H2,1H3
InChIKeyFLANDFOBBDKVKU-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.86
Rot. Bonds2

About (3-fluoro-1-adamantyl)methyl acetate

(3-fluoro-1-adamantyl)methyl acetate (PubChem CID 23234393) has the molecular formula C13H19FO2 and a molecular weight of 226.29 g/mol. Its IUPAC name is (3-fluoro-1-adamantyl)methyl acetate.

Molecular Properties

Compound Name(3-fluoro-1-adamantyl)methyl acetate
PubChem CID23234393
Molecular FormulaC13H19FO2
Molecular Weight226.29 g/mol
Exact Mass226.14
IUPAC Name(3-fluoro-1-adamantyl)methyl acetate
SMILESCC(=O)OCC12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C13H19FO2/c1-9(15)16-8-12-3-10-2-11(4-12)6-13(14,5-10)7-12/h10-11H,2-8H2,1H3
InChIKeyFLANDFOBBDKVKU-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-1-adamantyl)methyl acetate?
The IUPAC name of (3-fluoro-1-adamantyl)methyl acetate (CID 23234393) is (3-fluoro-1-adamantyl)methyl acetate.
What is the SMILES notation for (3-fluoro-1-adamantyl)methyl acetate?
The canonical SMILES for (3-fluoro-1-adamantyl)methyl acetate is CC(=O)OCC12CC3CC(CC(F)(C3)C1)C2.
What is the InChIKey of (3-fluoro-1-adamantyl)methyl acetate?
The InChIKey is FLANDFOBBDKVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO2/c1-9(15)16-8-12-3-10-2-11(4-12)6-13(14,5-10)7-12/h10-11H,2-8H2,1H3.
What are the key properties of (3-fluoro-1-adamantyl)methyl acetate?
(3-fluoro-1-adamantyl)methyl acetate has a molecular weight of 226.29 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-1-adamantyl)methyl acetate is sourced from PubChem (CID 23234393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).