(2,3,4,6-tetrafluoro-1-adamantyl) acetate

C12H14F4O2 — CID 20574240

IUPAC(2,3,4,6-tetrafluoro-1-adamantyl) acetate
SMILESCC(=O)OC12CC3CC(F)(C(F)C(C1)C3F)C2F
InChIInChI=1S/C12H14F4O2/c1-5(17)18-11-2-6-3-12(16,10(11)15)9(14)7(4-11)8(6)13/h6-10H,2-4H2,1H3
InChIKeyOOZIHIVCKSTBAU-UHFFFAOYSA-N
MW266.23 g/mol
LogP2.45
Rot. Bonds1

About (2,3,4,6-tetrafluoro-1-adamantyl) acetate

(2,3,4,6-tetrafluoro-1-adamantyl) acetate (PubChem CID 20574240) has the molecular formula C12H14F4O2 and a molecular weight of 266.23 g/mol. Its IUPAC name is (2,3,4,6-tetrafluoro-1-adamantyl) acetate.

Molecular Properties

Compound Name(2,3,4,6-tetrafluoro-1-adamantyl) acetate
PubChem CID20574240
Molecular FormulaC12H14F4O2
Molecular Weight266.23 g/mol
Exact Mass266.09
IUPAC Name(2,3,4,6-tetrafluoro-1-adamantyl) acetate
SMILESCC(=O)OC12CC3CC(F)(C(F)C(C1)C3F)C2F
InChIInChI=1S/C12H14F4O2/c1-5(17)18-11-2-6-3-12(16,10(11)15)9(14)7(4-11)8(6)13/h6-10H,2-4H2,1H3
InChIKeyOOZIHIVCKSTBAU-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,6-tetrafluoro-1-adamantyl) acetate?
The IUPAC name of (2,3,4,6-tetrafluoro-1-adamantyl) acetate (CID 20574240) is (2,3,4,6-tetrafluoro-1-adamantyl) acetate.
What is the SMILES notation for (2,3,4,6-tetrafluoro-1-adamantyl) acetate?
The canonical SMILES for (2,3,4,6-tetrafluoro-1-adamantyl) acetate is CC(=O)OC12CC3CC(F)(C(F)C(C1)C3F)C2F.
What is the InChIKey of (2,3,4,6-tetrafluoro-1-adamantyl) acetate?
The InChIKey is OOZIHIVCKSTBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4O2/c1-5(17)18-11-2-6-3-12(16,10(11)15)9(14)7(4-11)8(6)13/h6-10H,2-4H2,1H3.
What are the key properties of (2,3,4,6-tetrafluoro-1-adamantyl) acetate?
(2,3,4,6-tetrafluoro-1-adamantyl) acetate has a molecular weight of 266.23 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,6-tetrafluoro-1-adamantyl) acetate is sourced from PubChem (CID 20574240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).