3-tert-butyl-3-fluorocyclooctyne

C12H19F — CID 130313848

IUPAC3-tert-butyl-3-fluorocyclooctyne
SMILESCC(C)(C)C1(F)C#CCCCCC1
InChIInChI=1S/C12H19F/c1-11(2,3)12(13)9-7-5-4-6-8-10-12/h4-7,9H2,1-3H3
InChIKeyDIRFXDZTPJZZGT-UHFFFAOYSA-N
MW182.28 g/mol
LogP3.71
Rot. Bonds

About 3-tert-butyl-3-fluorocyclooctyne

3-tert-butyl-3-fluorocyclooctyne (PubChem CID 130313848) has the molecular formula C12H19F and a molecular weight of 182.28 g/mol. Its IUPAC name is 3-tert-butyl-3-fluorocyclooctyne.

Molecular Properties

Compound Name3-tert-butyl-3-fluorocyclooctyne
PubChem CID130313848
Molecular FormulaC12H19F
Molecular Weight182.28 g/mol
Exact Mass182.15
IUPAC Name3-tert-butyl-3-fluorocyclooctyne
SMILESCC(C)(C)C1(F)C#CCCCCC1
InChIInChI=1S/C12H19F/c1-11(2,3)12(13)9-7-5-4-6-8-10-12/h4-7,9H2,1-3H3
InChIKeyDIRFXDZTPJZZGT-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.28
LogP ≤ 53.71
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-tert-butyl-3-fluorocyclooctyne?
The IUPAC name of 3-tert-butyl-3-fluorocyclooctyne (CID 130313848) is 3-tert-butyl-3-fluorocyclooctyne.
What is the SMILES notation for 3-tert-butyl-3-fluorocyclooctyne?
The canonical SMILES for 3-tert-butyl-3-fluorocyclooctyne is CC(C)(C)C1(F)C#CCCCCC1.
What is the InChIKey of 3-tert-butyl-3-fluorocyclooctyne?
The InChIKey is DIRFXDZTPJZZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F/c1-11(2,3)12(13)9-7-5-4-6-8-10-12/h4-7,9H2,1-3H3.
What are the key properties of 3-tert-butyl-3-fluorocyclooctyne?
3-tert-butyl-3-fluorocyclooctyne has a molecular weight of 182.28 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-fluorocyclooctyne is sourced from PubChem (CID 130313848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).