1-ethynyl-3,5-difluorobenzene

C8H4F2 — CID 4206806

IUPAC1-ethynyl-3,5-difluorobenzene
SMILESC#Cc1cc(F)cc(F)c1
InChIInChI=1S/C8H4F2/c1-2-6-3-7(9)5-8(10)4-6/h1,3-5H
InChIKeyOTDGZDMGSFBZLI-UHFFFAOYSA-N
MW138.12 g/mol
LogP1.95
Rot. Bonds

About 1-ethynyl-3,5-difluorobenzene

1-ethynyl-3,5-difluorobenzene (PubChem CID 4206806) has the molecular formula C8H4F2 and a molecular weight of 138.12 g/mol. Its IUPAC name is 1-ethynyl-3,5-difluorobenzene.

Molecular Properties

Compound Name1-ethynyl-3,5-difluorobenzene
PubChem CID4206806
Molecular FormulaC8H4F2
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name1-ethynyl-3,5-difluorobenzene
SMILESC#Cc1cc(F)cc(F)c1
InChIInChI=1S/C8H4F2/c1-2-6-3-7(9)5-8(10)4-6/h1,3-5H
InChIKeyOTDGZDMGSFBZLI-UHFFFAOYSA-N
XLogP1.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 51.95
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 1-ethynyl-3,5-difluorobenzene?
The IUPAC name of 1-ethynyl-3,5-difluorobenzene (CID 4206806) is 1-ethynyl-3,5-difluorobenzene.
What is the SMILES notation for 1-ethynyl-3,5-difluorobenzene?
The canonical SMILES for 1-ethynyl-3,5-difluorobenzene is C#Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-ethynyl-3,5-difluorobenzene?
The InChIKey is OTDGZDMGSFBZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2/c1-2-6-3-7(9)5-8(10)4-6/h1,3-5H.
What are the key properties of 1-ethynyl-3,5-difluorobenzene?
1-ethynyl-3,5-difluorobenzene has a molecular weight of 138.12 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3,5-difluorobenzene is sourced from PubChem (CID 4206806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).