1-bromo-2-chloro-3-ethynyl-4-fluorobenzene

C8H3BrClF — CID 122237292

IUPAC1-bromo-2-chloro-3-ethynyl-4-fluorobenzene
SMILESC#Cc1c(F)ccc(Br)c1Cl
InChIInChI=1S/C8H3BrClF/c1-2-5-7(11)4-3-6(9)8(5)10/h1,3-4H
InChIKeyMYMGANNTPAPTAL-UHFFFAOYSA-N
MW233.47 g/mol
LogP3.22
Rot. Bonds

About 1-bromo-2-chloro-3-ethynyl-4-fluorobenzene

1-bromo-2-chloro-3-ethynyl-4-fluorobenzene (PubChem CID 122237292) has the molecular formula C8H3BrClF and a molecular weight of 233.47 g/mol. Its IUPAC name is 1-bromo-2-chloro-3-ethynyl-4-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-chloro-3-ethynyl-4-fluorobenzene
PubChem CID122237292
Molecular FormulaC8H3BrClF
Molecular Weight233.47 g/mol
Exact Mass231.91
IUPAC Name1-bromo-2-chloro-3-ethynyl-4-fluorobenzene
SMILESC#Cc1c(F)ccc(Br)c1Cl
InChIInChI=1S/C8H3BrClF/c1-2-5-7(11)4-3-6(9)8(5)10/h1,3-4H
InChIKeyMYMGANNTPAPTAL-UHFFFAOYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-3-ethynyl-4-fluorobenzene?
The IUPAC name of 1-bromo-2-chloro-3-ethynyl-4-fluorobenzene (CID 122237292) is 1-bromo-2-chloro-3-ethynyl-4-fluorobenzene.
What is the SMILES notation for 1-bromo-2-chloro-3-ethynyl-4-fluorobenzene?
The canonical SMILES for 1-bromo-2-chloro-3-ethynyl-4-fluorobenzene is C#Cc1c(F)ccc(Br)c1Cl.
What is the InChIKey of 1-bromo-2-chloro-3-ethynyl-4-fluorobenzene?
The InChIKey is MYMGANNTPAPTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClF/c1-2-5-7(11)4-3-6(9)8(5)10/h1,3-4H.
What are the key properties of 1-bromo-2-chloro-3-ethynyl-4-fluorobenzene?
1-bromo-2-chloro-3-ethynyl-4-fluorobenzene has a molecular weight of 233.47 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-3-ethynyl-4-fluorobenzene is sourced from PubChem (CID 122237292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).