6-tert-butyl-3,3-difluorocyclooctyne

C12H18F2 — CID 90379424

IUPAC6-tert-butyl-3,3-difluorocyclooctyne
SMILESCC(C)(C)C1CCC#CC(F)(F)CC1
InChIInChI=1S/C12H18F2/c1-11(2,3)10-6-4-5-8-12(13,14)9-7-10/h10H,4,6-7,9H2,1-3H3
InChIKeyFQWUTWNABPKMQZ-UHFFFAOYSA-N
MW200.27 g/mol
LogP3.86
Rot. Bonds

About 6-tert-butyl-3,3-difluorocyclooctyne

6-tert-butyl-3,3-difluorocyclooctyne (PubChem CID 90379424) has the molecular formula C12H18F2 and a molecular weight of 200.27 g/mol. Its IUPAC name is 6-tert-butyl-3,3-difluorocyclooctyne.

Molecular Properties

Compound Name6-tert-butyl-3,3-difluorocyclooctyne
PubChem CID90379424
Molecular FormulaC12H18F2
Molecular Weight200.27 g/mol
Exact Mass200.14
IUPAC Name6-tert-butyl-3,3-difluorocyclooctyne
SMILESCC(C)(C)C1CCC#CC(F)(F)CC1
InChIInChI=1S/C12H18F2/c1-11(2,3)10-6-4-5-8-12(13,14)9-7-10/h10H,4,6-7,9H2,1-3H3
InChIKeyFQWUTWNABPKMQZ-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 53.86
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 6-tert-butyl-3,3-difluorocyclooctyne?
The IUPAC name of 6-tert-butyl-3,3-difluorocyclooctyne (CID 90379424) is 6-tert-butyl-3,3-difluorocyclooctyne.
What is the SMILES notation for 6-tert-butyl-3,3-difluorocyclooctyne?
The canonical SMILES for 6-tert-butyl-3,3-difluorocyclooctyne is CC(C)(C)C1CCC#CC(F)(F)CC1.
What is the InChIKey of 6-tert-butyl-3,3-difluorocyclooctyne?
The InChIKey is FQWUTWNABPKMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2/c1-11(2,3)10-6-4-5-8-12(13,14)9-7-10/h10H,4,6-7,9H2,1-3H3.
What are the key properties of 6-tert-butyl-3,3-difluorocyclooctyne?
6-tert-butyl-3,3-difluorocyclooctyne has a molecular weight of 200.27 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3,3-difluorocyclooctyne is sourced from PubChem (CID 90379424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).