3-(2,2-dimethylpropyl)-3-fluorocyclooctyne

C13H21F — CID 122674727

IUPAC3-(2,2-dimethylpropyl)-3-fluorocyclooctyne
SMILESCC(C)(C)CC1(F)C#CCCCCC1
InChIInChI=1S/C13H21F/c1-12(2,3)11-13(14)9-7-5-4-6-8-10-13/h4-7,9,11H2,1-3H3
InChIKeyKEFFNMYRZOKVOJ-UHFFFAOYSA-N
MW196.31 g/mol
LogP4.10
Rot. Bonds1

About 3-(2,2-dimethylpropyl)-3-fluorocyclooctyne

3-(2,2-dimethylpropyl)-3-fluorocyclooctyne (PubChem CID 122674727) has the molecular formula C13H21F and a molecular weight of 196.31 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-3-fluorocyclooctyne.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-3-fluorocyclooctyne
PubChem CID122674727
Molecular FormulaC13H21F
Molecular Weight196.31 g/mol
Exact Mass196.16
IUPAC Name3-(2,2-dimethylpropyl)-3-fluorocyclooctyne
SMILESCC(C)(C)CC1(F)C#CCCCCC1
InChIInChI=1S/C13H21F/c1-12(2,3)11-13(14)9-7-5-4-6-8-10-13/h4-7,9,11H2,1-3H3
InChIKeyKEFFNMYRZOKVOJ-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(2,2-dimethylpropyl)-3-fluorocyclooctyne?
The IUPAC name of 3-(2,2-dimethylpropyl)-3-fluorocyclooctyne (CID 122674727) is 3-(2,2-dimethylpropyl)-3-fluorocyclooctyne.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-3-fluorocyclooctyne?
The canonical SMILES for 3-(2,2-dimethylpropyl)-3-fluorocyclooctyne is CC(C)(C)CC1(F)C#CCCCCC1.
What is the InChIKey of 3-(2,2-dimethylpropyl)-3-fluorocyclooctyne?
The InChIKey is KEFFNMYRZOKVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F/c1-12(2,3)11-13(14)9-7-5-4-6-8-10-13/h4-7,9,11H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropyl)-3-fluorocyclooctyne?
3-(2,2-dimethylpropyl)-3-fluorocyclooctyne has a molecular weight of 196.31 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-3-fluorocyclooctyne is sourced from PubChem (CID 122674727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).