1-chloro-2-ethynyl-3-fluorobenzene

C8H4ClF — CID 57010072

IUPAC1-chloro-2-ethynyl-3-fluorobenzene
SMILESC#Cc1c(F)cccc1Cl
InChIInChI=1S/C8H4ClF/c1-2-6-7(9)4-3-5-8(6)10/h1,3-5H
InChIKeyWOXZDKIPMCBQJL-UHFFFAOYSA-N
MW154.57 g/mol
LogP2.46
Rot. Bonds

About 1-chloro-2-ethynyl-3-fluorobenzene

1-chloro-2-ethynyl-3-fluorobenzene (PubChem CID 57010072) has the molecular formula C8H4ClF and a molecular weight of 154.57 g/mol. Its IUPAC name is 1-chloro-2-ethynyl-3-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-ethynyl-3-fluorobenzene
PubChem CID57010072
Molecular FormulaC8H4ClF
Molecular Weight154.57 g/mol
Exact Mass154.00
IUPAC Name1-chloro-2-ethynyl-3-fluorobenzene
SMILESC#Cc1c(F)cccc1Cl
InChIInChI=1S/C8H4ClF/c1-2-6-7(9)4-3-5-8(6)10/h1,3-5H
InChIKeyWOXZDKIPMCBQJL-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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-chloro-2-ethynyl-3-fluorobenzene?
The IUPAC name of 1-chloro-2-ethynyl-3-fluorobenzene (CID 57010072) is 1-chloro-2-ethynyl-3-fluorobenzene.
What is the SMILES notation for 1-chloro-2-ethynyl-3-fluorobenzene?
The canonical SMILES for 1-chloro-2-ethynyl-3-fluorobenzene is C#Cc1c(F)cccc1Cl.
What is the InChIKey of 1-chloro-2-ethynyl-3-fluorobenzene?
The InChIKey is WOXZDKIPMCBQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF/c1-2-6-7(9)4-3-5-8(6)10/h1,3-5H.
What are the key properties of 1-chloro-2-ethynyl-3-fluorobenzene?
1-chloro-2-ethynyl-3-fluorobenzene has a molecular weight of 154.57 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-ethynyl-3-fluorobenzene is sourced from PubChem (CID 57010072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).