3-fluoro-6-(propan-2-yloxymethyl)cyclooctyne

C12H19FO — CID 123830685

IUPAC3-fluoro-6-(propan-2-yloxymethyl)cyclooctyne
SMILESCC(C)OCC1CCC#CC(F)CC1
InChIInChI=1S/C12H19FO/c1-10(2)14-9-11-5-3-4-6-12(13)8-7-11/h10-12H,3,5,7-9H2,1-2H3
InChIKeyFIVUUWXTKCUSDW-UHFFFAOYSA-N
MW198.28 g/mol
LogP2.94
Rot. Bonds3

About 3-fluoro-6-(propan-2-yloxymethyl)cyclooctyne

3-fluoro-6-(propan-2-yloxymethyl)cyclooctyne (PubChem CID 123830685) has the molecular formula C12H19FO and a molecular weight of 198.28 g/mol. Its IUPAC name is 3-fluoro-6-(propan-2-yloxymethyl)cyclooctyne.

Molecular Properties

Compound Name3-fluoro-6-(propan-2-yloxymethyl)cyclooctyne
PubChem CID123830685
Molecular FormulaC12H19FO
Molecular Weight198.28 g/mol
Exact Mass198.14
IUPAC Name3-fluoro-6-(propan-2-yloxymethyl)cyclooctyne
SMILESCC(C)OCC1CCC#CC(F)CC1
InChIInChI=1S/C12H19FO/c1-10(2)14-9-11-5-3-4-6-12(13)8-7-11/h10-12H,3,5,7-9H2,1-2H3
InChIKeyFIVUUWXTKCUSDW-UHFFFAOYSA-N
XLogP2.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-(propan-2-yloxymethyl)cyclooctyne?
The IUPAC name of 3-fluoro-6-(propan-2-yloxymethyl)cyclooctyne (CID 123830685) is 3-fluoro-6-(propan-2-yloxymethyl)cyclooctyne.
What is the SMILES notation for 3-fluoro-6-(propan-2-yloxymethyl)cyclooctyne?
The canonical SMILES for 3-fluoro-6-(propan-2-yloxymethyl)cyclooctyne is CC(C)OCC1CCC#CC(F)CC1.
What is the InChIKey of 3-fluoro-6-(propan-2-yloxymethyl)cyclooctyne?
The InChIKey is FIVUUWXTKCUSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO/c1-10(2)14-9-11-5-3-4-6-12(13)8-7-11/h10-12H,3,5,7-9H2,1-2H3.
What are the key properties of 3-fluoro-6-(propan-2-yloxymethyl)cyclooctyne?
3-fluoro-6-(propan-2-yloxymethyl)cyclooctyne has a molecular weight of 198.28 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-(propan-2-yloxymethyl)cyclooctyne is sourced from PubChem (CID 123830685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).