1-ethynyl-4-fluorobenzene

C8H5F — CID 522627

IUPAC1-ethynyl-4-fluorobenzene
SMILESC#Cc1ccc(F)cc1
InChIInChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
InChIKeyQXSWHQGIEKUBAS-UHFFFAOYSA-N
MW120.13 g/mol
LogP1.81
Rot. Bonds

About 1-ethynyl-4-fluorobenzene

1-ethynyl-4-fluorobenzene (PubChem CID 522627) has the molecular formula C8H5F and a molecular weight of 120.13 g/mol. Its IUPAC name is 1-ethynyl-4-fluorobenzene.

Molecular Properties

Compound Name1-ethynyl-4-fluorobenzene
PubChem CID522627
Molecular FormulaC8H5F
Molecular Weight120.13 g/mol
Exact Mass120.04
IUPAC Name1-ethynyl-4-fluorobenzene
SMILESC#Cc1ccc(F)cc1
InChIInChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
InChIKeyQXSWHQGIEKUBAS-UHFFFAOYSA-N
XLogP1.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.13
LogP ≤ 51.81
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

CID 7501
CID 7501
CID 9309
CID 9309
CID 252325
CID 252325
CID 7368
CID 7368
CID 10821
CID 10821
CID 9603
CID 9603
CID 10390
CID 10390
CID 9606
CID 9606
CID 7241
CID 7241
CID 12500
CID 12500
CID 13033
CID 13033
CID 62697
CID 62697

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-fluorobenzene?
The IUPAC name of 1-ethynyl-4-fluorobenzene (CID 522627) is 1-ethynyl-4-fluorobenzene.
What is the SMILES notation for 1-ethynyl-4-fluorobenzene?
The canonical SMILES for 1-ethynyl-4-fluorobenzene is C#Cc1ccc(F)cc1.
What is the InChIKey of 1-ethynyl-4-fluorobenzene?
The InChIKey is QXSWHQGIEKUBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H.
What are the key properties of 1-ethynyl-4-fluorobenzene?
1-ethynyl-4-fluorobenzene has a molecular weight of 120.13 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-fluorobenzene is sourced from PubChem (CID 522627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).