1-(2-chloroethynyl)-4-fluorobenzene

C8H4ClF — CID 13173798

IUPAC1-(2-chloroethynyl)-4-fluorobenzene
SMILESFc1ccc(C#CCl)cc1
InChIInChI=1S/C8H4ClF/c9-6-5-7-1-3-8(10)4-2-7/h1-4H
InChIKeyXSGMOMSSRVOYIH-UHFFFAOYSA-N
MW154.57 g/mol
LogP2.37
Rot. Bonds

About 1-(2-chloroethynyl)-4-fluorobenzene

1-(2-chloroethynyl)-4-fluorobenzene (PubChem CID 13173798) has the molecular formula C8H4ClF and a molecular weight of 154.57 g/mol. Its IUPAC name is 1-(2-chloroethynyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(2-chloroethynyl)-4-fluorobenzene
PubChem CID13173798
Molecular FormulaC8H4ClF
Molecular Weight154.57 g/mol
Exact Mass154.00
IUPAC Name1-(2-chloroethynyl)-4-fluorobenzene
SMILESFc1ccc(C#CCl)cc1
InChIInChI=1S/C8H4ClF/c9-6-5-7-1-3-8(10)4-2-7/h1-4H
InChIKeyXSGMOMSSRVOYIH-UHFFFAOYSA-N
XLogP2.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.57
LogP ≤ 52.37
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-(2-chloroethynyl)-4-fluorobenzene?
The IUPAC name of 1-(2-chloroethynyl)-4-fluorobenzene (CID 13173798) is 1-(2-chloroethynyl)-4-fluorobenzene.
What is the SMILES notation for 1-(2-chloroethynyl)-4-fluorobenzene?
The canonical SMILES for 1-(2-chloroethynyl)-4-fluorobenzene is Fc1ccc(C#CCl)cc1.
What is the InChIKey of 1-(2-chloroethynyl)-4-fluorobenzene?
The InChIKey is XSGMOMSSRVOYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF/c9-6-5-7-1-3-8(10)4-2-7/h1-4H.
What are the key properties of 1-(2-chloroethynyl)-4-fluorobenzene?
1-(2-chloroethynyl)-4-fluorobenzene has a molecular weight of 154.57 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethynyl)-4-fluorobenzene is sourced from PubChem (CID 13173798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).