(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate

C14H16F4O3 — CID 158030703

IUPAC(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate
SMILESCC(F)(F)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C14H16F4O3/c1-12(15,16)14(17,18)11(20)21-13-4-7-2-8(5-13)10(19)9(3-7)6-13/h7-9H,2-6H2,1H3
InChIKeyORAYEMCWCNLMPH-UHFFFAOYSA-N
MW308.27 g/mol
LogP2.97
Rot. Bonds3

About (4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate

(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate (PubChem CID 158030703) has the molecular formula C14H16F4O3 and a molecular weight of 308.27 g/mol. Its IUPAC name is (4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate.

Molecular Properties

Compound Name(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate
PubChem CID158030703
Molecular FormulaC14H16F4O3
Molecular Weight308.27 g/mol
Exact Mass308.10
IUPAC Name(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate
SMILESCC(F)(F)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C14H16F4O3/c1-12(15,16)14(17,18)11(20)21-13-4-7-2-8(5-13)10(19)9(3-7)6-13/h7-9H,2-6H2,1H3
InChIKeyORAYEMCWCNLMPH-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate?
The IUPAC name of (4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate (CID 158030703) is (4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate.
What is the SMILES notation for (4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate?
The canonical SMILES for (4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate is CC(F)(F)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of (4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate?
The InChIKey is ORAYEMCWCNLMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O3/c1-12(15,16)14(17,18)11(20)21-13-4-7-2-8(5-13)10(19)9(3-7)6-13/h7-9H,2-6H2,1H3.
What are the key properties of (4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate?
(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate has a molecular weight of 308.27 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate is sourced from PubChem (CID 158030703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).