1-adamantyl 2-fluoroacetate

C12H17FO2 — CID 89354575

IUPAC1-adamantyl 2-fluoroacetate
SMILESO=C(CF)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H17FO2/c13-7-11(14)15-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
InChIKeyGJSZOTTXQZYUOJ-UHFFFAOYSA-N
MW212.26 g/mol
LogP2.47
Rot. Bonds2

About 1-adamantyl 2-fluoroacetate

1-adamantyl 2-fluoroacetate (PubChem CID 89354575) has the molecular formula C12H17FO2 and a molecular weight of 212.26 g/mol. Its IUPAC name is 1-adamantyl 2-fluoroacetate.

Molecular Properties

Compound Name1-adamantyl 2-fluoroacetate
PubChem CID89354575
Molecular FormulaC12H17FO2
Molecular Weight212.26 g/mol
Exact Mass212.12
IUPAC Name1-adamantyl 2-fluoroacetate
SMILESO=C(CF)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H17FO2/c13-7-11(14)15-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
InChIKeyGJSZOTTXQZYUOJ-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-fluoroacetate?
The IUPAC name of 1-adamantyl 2-fluoroacetate (CID 89354575) is 1-adamantyl 2-fluoroacetate.
What is the SMILES notation for 1-adamantyl 2-fluoroacetate?
The canonical SMILES for 1-adamantyl 2-fluoroacetate is O=C(CF)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl 2-fluoroacetate?
The InChIKey is GJSZOTTXQZYUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO2/c13-7-11(14)15-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2.
What are the key properties of 1-adamantyl 2-fluoroacetate?
1-adamantyl 2-fluoroacetate has a molecular weight of 212.26 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-fluoroacetate is sourced from PubChem (CID 89354575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).