3,4-difluorocyclooctyne

C8H10F2 — CID 87119456

IUPAC3,4-difluorocyclooctyne
SMILESFC1C#CCCCCC1F
InChIInChI=1S/C8H10F2/c9-7-5-3-1-2-4-6-8(7)10/h7-8H,1-3,5H2
InChIKeyMVDYQNVSOSUHKN-UHFFFAOYSA-N
MW144.16 g/mol
LogP2.24
Rot. Bonds

About 3,4-difluorocyclooctyne

3,4-difluorocyclooctyne (PubChem CID 87119456) has the molecular formula C8H10F2 and a molecular weight of 144.16 g/mol. Its IUPAC name is 3,4-difluorocyclooctyne.

Molecular Properties

Compound Name3,4-difluorocyclooctyne
PubChem CID87119456
Molecular FormulaC8H10F2
Molecular Weight144.16 g/mol
Exact Mass144.08
IUPAC Name3,4-difluorocyclooctyne
SMILESFC1C#CCCCCC1F
InChIInChI=1S/C8H10F2/c9-7-5-3-1-2-4-6-8(7)10/h7-8H,1-3,5H2
InChIKeyMVDYQNVSOSUHKN-UHFFFAOYSA-N
XLogP2.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.16
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Cyclooctyne
CID 137207
1-Nonyne, 9-fluoro-
CID 10030
3,3-Difluorocyclooctyne
CID 59511108
Fluorocyclooctyne
CID 87428991
3,3,8,8-Tetrafluoro-1-cyclooctyne
CID 57611695
3,8-Difluorocyclooctyne
CID 59511106
3,4,5,6,7,8,9,10,11,12-Decafluorododec-1-yne
CID 87328272
1,1,1-Trifluorodec-2-yne
CID 88479158
1,3-Difluorooct-1-yne
CID 90375401
3,8-Difluorooct-1-yne
CID 90375402
1,8-Difluorooct-1-yne
CID 134368213
3,4,5,6,7,8,9,10,11,12-Decafluorotetradeca-1,13-diyne
CID 141683265

Frequently Asked Questions

What is the IUPAC name of 3,4-difluorocyclooctyne?
The IUPAC name of 3,4-difluorocyclooctyne (CID 87119456) is 3,4-difluorocyclooctyne.
What is the SMILES notation for 3,4-difluorocyclooctyne?
The canonical SMILES for 3,4-difluorocyclooctyne is FC1C#CCCCCC1F.
What is the InChIKey of 3,4-difluorocyclooctyne?
The InChIKey is MVDYQNVSOSUHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2/c9-7-5-3-1-2-4-6-8(7)10/h7-8H,1-3,5H2.
What are the key properties of 3,4-difluorocyclooctyne?
3,4-difluorocyclooctyne has a molecular weight of 144.16 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluorocyclooctyne is sourced from PubChem (CID 87119456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).