(2,4,6-trifluoro-1-adamantyl) acetate

C12H15F3O2 — CID 20574235

IUPAC(2,4,6-trifluoro-1-adamantyl) acetate
SMILESCC(=O)OC12CC3CC(C(F)C(C1)C3F)C2F
InChIInChI=1S/C12H15F3O2/c1-5(16)17-12-3-6-2-7(11(12)15)10(14)8(4-12)9(6)13/h6-11H,2-4H2,1H3
InChIKeyDFLWSNVMNQAEBA-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.36
Rot. Bonds1

About (2,4,6-trifluoro-1-adamantyl) acetate

(2,4,6-trifluoro-1-adamantyl) acetate (PubChem CID 20574235) has the molecular formula C12H15F3O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is (2,4,6-trifluoro-1-adamantyl) acetate.

Molecular Properties

Compound Name(2,4,6-trifluoro-1-adamantyl) acetate
PubChem CID20574235
Molecular FormulaC12H15F3O2
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name(2,4,6-trifluoro-1-adamantyl) acetate
SMILESCC(=O)OC12CC3CC(C(F)C(C1)C3F)C2F
InChIInChI=1S/C12H15F3O2/c1-5(16)17-12-3-6-2-7(11(12)15)10(14)8(4-12)9(6)13/h6-11H,2-4H2,1H3
InChIKeyDFLWSNVMNQAEBA-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trifluoro-1-adamantyl) acetate?
The IUPAC name of (2,4,6-trifluoro-1-adamantyl) acetate (CID 20574235) is (2,4,6-trifluoro-1-adamantyl) acetate.
What is the SMILES notation for (2,4,6-trifluoro-1-adamantyl) acetate?
The canonical SMILES for (2,4,6-trifluoro-1-adamantyl) acetate is CC(=O)OC12CC3CC(C(F)C(C1)C3F)C2F.
What is the InChIKey of (2,4,6-trifluoro-1-adamantyl) acetate?
The InChIKey is DFLWSNVMNQAEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2/c1-5(16)17-12-3-6-2-7(11(12)15)10(14)8(4-12)9(6)13/h6-11H,2-4H2,1H3.
What are the key properties of (2,4,6-trifluoro-1-adamantyl) acetate?
(2,4,6-trifluoro-1-adamantyl) acetate has a molecular weight of 248.24 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trifluoro-1-adamantyl) acetate is sourced from PubChem (CID 20574235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).