3,3-difluoro-4-propan-2-yloxycyclooctyne

C11H16F2O — CID 89409624

IUPAC3,3-difluoro-4-propan-2-yloxycyclooctyne
SMILESCC(C)OC1CCCCC#CC1(F)F
InChIInChI=1S/C11H16F2O/c1-9(2)14-10-7-5-3-4-6-8-11(10,12)13/h9-10H,3-5,7H2,1-2H3
InChIKeyZXTAQVQLMCUTHI-UHFFFAOYSA-N
MW202.24 g/mol
LogP2.99
Rot. Bonds2

About 3,3-difluoro-4-propan-2-yloxycyclooctyne

3,3-difluoro-4-propan-2-yloxycyclooctyne (PubChem CID 89409624) has the molecular formula C11H16F2O and a molecular weight of 202.24 g/mol. Its IUPAC name is 3,3-difluoro-4-propan-2-yloxycyclooctyne.

Molecular Properties

Compound Name3,3-difluoro-4-propan-2-yloxycyclooctyne
PubChem CID89409624
Molecular FormulaC11H16F2O
Molecular Weight202.24 g/mol
Exact Mass202.12
IUPAC Name3,3-difluoro-4-propan-2-yloxycyclooctyne
SMILESCC(C)OC1CCCCC#CC1(F)F
InChIInChI=1S/C11H16F2O/c1-9(2)14-10-7-5-3-4-6-8-11(10,12)13/h9-10H,3-5,7H2,1-2H3
InChIKeyZXTAQVQLMCUTHI-UHFFFAOYSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 52.99
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 3,3-difluoro-4-propan-2-yloxycyclooctyne?
The IUPAC name of 3,3-difluoro-4-propan-2-yloxycyclooctyne (CID 89409624) is 3,3-difluoro-4-propan-2-yloxycyclooctyne.
What is the SMILES notation for 3,3-difluoro-4-propan-2-yloxycyclooctyne?
The canonical SMILES for 3,3-difluoro-4-propan-2-yloxycyclooctyne is CC(C)OC1CCCCC#CC1(F)F.
What is the InChIKey of 3,3-difluoro-4-propan-2-yloxycyclooctyne?
The InChIKey is ZXTAQVQLMCUTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O/c1-9(2)14-10-7-5-3-4-6-8-11(10,12)13/h9-10H,3-5,7H2,1-2H3.
What are the key properties of 3,3-difluoro-4-propan-2-yloxycyclooctyne?
3,3-difluoro-4-propan-2-yloxycyclooctyne has a molecular weight of 202.24 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-propan-2-yloxycyclooctyne is sourced from PubChem (CID 89409624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).