1-ethynyl-3,5-difluorobenzene;hydrobromide

C8H5BrF2 — CID 175321669

IUPAC1-ethynyl-3,5-difluorobenzene;hydrobromide
SMILESBr.C#Cc1cc(F)cc(F)c1
InChIInChI=1S/C8H4F2.BrH/c1-2-6-3-7(9)5-8(10)4-6;/h1,3-5H;1H
InChIKeyFHMNPKAQMRNGGS-UHFFFAOYSA-N
MW219.03 g/mol
LogP2.52
Rot. Bonds

About 1-ethynyl-3,5-difluorobenzene;hydrobromide

1-ethynyl-3,5-difluorobenzene;hydrobromide (PubChem CID 175321669) has the molecular formula C8H5BrF2 and a molecular weight of 219.03 g/mol. Its IUPAC name is 1-ethynyl-3,5-difluorobenzene;hydrobromide.

Molecular Properties

Compound Name1-ethynyl-3,5-difluorobenzene;hydrobromide
PubChem CID175321669
Molecular FormulaC8H5BrF2
Molecular Weight219.03 g/mol
Exact Mass217.95
IUPAC Name1-ethynyl-3,5-difluorobenzene;hydrobromide
SMILESBr.C#Cc1cc(F)cc(F)c1
InChIInChI=1S/C8H4F2.BrH/c1-2-6-3-7(9)5-8(10)4-6;/h1,3-5H;1H
InChIKeyFHMNPKAQMRNGGS-UHFFFAOYSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.03
LogP ≤ 52.52
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;hydrobromide?
The IUPAC name of 1-ethynyl-3,5-difluorobenzene;hydrobromide (CID 175321669) is 1-ethynyl-3,5-difluorobenzene;hydrobromide.
What is the SMILES notation for 1-ethynyl-3,5-difluorobenzene;hydrobromide?
The canonical SMILES for 1-ethynyl-3,5-difluorobenzene;hydrobromide is Br.C#Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-ethynyl-3,5-difluorobenzene;hydrobromide?
The InChIKey is FHMNPKAQMRNGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2.BrH/c1-2-6-3-7(9)5-8(10)4-6;/h1,3-5H;1H.
What are the key properties of 1-ethynyl-3,5-difluorobenzene;hydrobromide?
1-ethynyl-3,5-difluorobenzene;hydrobromide has a molecular weight of 219.03 g/mol, XLogP of 2.52, 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;hydrobromide is sourced from PubChem (CID 175321669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).