3,3,4-trifluorocyclooctyne

C8H9F3 — CID 162506256

IUPAC3,3,4-trifluorocyclooctyne
SMILESFC1CCCCC#CC1(F)F
InChIInChI=1S/C8H9F3/c9-7-5-3-1-2-4-6-8(7,10)11/h7H,1-3,5H2
InChIKeyLXOULVCFXUVFHW-UHFFFAOYSA-N
MW162.15 g/mol
LogP2.54
Rot. Bonds

About 3,3,4-trifluorocyclooctyne

3,3,4-trifluorocyclooctyne (PubChem CID 162506256) has the molecular formula C8H9F3 and a molecular weight of 162.15 g/mol. Its IUPAC name is 3,3,4-trifluorocyclooctyne.

Molecular Properties

Compound Name3,3,4-trifluorocyclooctyne
PubChem CID162506256
Molecular FormulaC8H9F3
Molecular Weight162.15 g/mol
Exact Mass162.07
IUPAC Name3,3,4-trifluorocyclooctyne
SMILESFC1CCCCC#CC1(F)F
InChIInChI=1S/C8H9F3/c9-7-5-3-1-2-4-6-8(7,10)11/h7H,1-3,5H2
InChIKeyLXOULVCFXUVFHW-UHFFFAOYSA-N
XLogP2.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 52.54
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

1,1,1-Trifluoroundec-3-yne
CID 101886590
3,3-Difluorocyclooctyne
CID 59511108
Fluorocyclooctyne
CID 87428991
1,1,1-Trifluorotridec-2-yne
CID 85852115
11,11-Difluoroundec-1-yne
CID 154708447
9,9,10,10,11,11,12,12,13,13,14,14,14-Tridecafluorotetradec-6-yne
CID 162397469
3,3,4,4,5,5,6,7,7,8,8-Undecafluorocyclooctyne
CID 21848614
14,14,14-Trifluorotetradec-1-yne
CID 54531014
3,3,8,8-Tetrafluoro-1-cyclooctyne
CID 57611695
3,8-Difluorocyclooctyne
CID 59511106
3,4-Difluorocyclooctyne
CID 87119456
1,1,1-Trifluoroundec-2-yne
CID 87327647

Frequently Asked Questions

What is the IUPAC name of 3,3,4-trifluorocyclooctyne?
The IUPAC name of 3,3,4-trifluorocyclooctyne (CID 162506256) is 3,3,4-trifluorocyclooctyne.
What is the SMILES notation for 3,3,4-trifluorocyclooctyne?
The canonical SMILES for 3,3,4-trifluorocyclooctyne is FC1CCCCC#CC1(F)F.
What is the InChIKey of 3,3,4-trifluorocyclooctyne?
The InChIKey is LXOULVCFXUVFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3/c9-7-5-3-1-2-4-6-8(7,10)11/h7H,1-3,5H2.
What are the key properties of 3,3,4-trifluorocyclooctyne?
3,3,4-trifluorocyclooctyne has a molecular weight of 162.15 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trifluorocyclooctyne is sourced from PubChem (CID 162506256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).