3-fluorooct-1-yne

C8H13F — CID 14077245

IUPAC3-fluorooct-1-yne
SMILESC#CC(F)CCCCC
InChIInChI=1S/C8H13F/c1-3-5-6-7-8(9)4-2/h2,8H,3,5-7H2,1H3
InChIKeyGEDZPMKVNBHBNZ-UHFFFAOYSA-N
MW128.19 g/mol
LogP2.54
Rot. Bonds4

About 3-fluorooct-1-yne

3-fluorooct-1-yne (PubChem CID 14077245) has the molecular formula C8H13F and a molecular weight of 128.19 g/mol. Its IUPAC name is 3-fluorooct-1-yne.

Molecular Properties

Compound Name3-fluorooct-1-yne
PubChem CID14077245
Molecular FormulaC8H13F
Molecular Weight128.19 g/mol
Exact Mass128.10
IUPAC Name3-fluorooct-1-yne
SMILESC#CC(F)CCCCC
InChIInChI=1S/C8H13F/c1-3-5-6-7-8(9)4-2/h2,8H,3,5-7H2,1H3
InChIKeyGEDZPMKVNBHBNZ-UHFFFAOYSA-N
XLogP2.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.19
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluorooct-1-yne?
The IUPAC name of 3-fluorooct-1-yne (CID 14077245) is 3-fluorooct-1-yne.
What is the SMILES notation for 3-fluorooct-1-yne?
The canonical SMILES for 3-fluorooct-1-yne is C#CC(F)CCCCC.
What is the InChIKey of 3-fluorooct-1-yne?
The InChIKey is GEDZPMKVNBHBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F/c1-3-5-6-7-8(9)4-2/h2,8H,3,5-7H2,1H3.
What are the key properties of 3-fluorooct-1-yne?
3-fluorooct-1-yne has a molecular weight of 128.19 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorooct-1-yne is sourced from PubChem (CID 14077245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).