1-bromo-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene

C14H5BrF4 — CID 71089903

IUPAC1-bromo-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene
SMILESFc1ccc(C#Cc2c(F)ccc(Br)c2F)c(F)c1
InChIInChI=1S/C14H5BrF4/c15-11-5-6-12(17)10(14(11)19)4-2-8-1-3-9(16)7-13(8)18/h1,3,5-7H
InChIKeyWAYFPZCERBCDIJ-UHFFFAOYSA-N
MW329.09 g/mol
LogP4.41
Rot. Bonds

About 1-bromo-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene

1-bromo-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene (PubChem CID 71089903) has the molecular formula C14H5BrF4 and a molecular weight of 329.09 g/mol. Its IUPAC name is 1-bromo-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene
PubChem CID71089903
Molecular FormulaC14H5BrF4
Molecular Weight329.09 g/mol
Exact Mass327.95
IUPAC Name1-bromo-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene
SMILESFc1ccc(C#Cc2c(F)ccc(Br)c2F)c(F)c1
InChIInChI=1S/C14H5BrF4/c15-11-5-6-12(17)10(14(11)19)4-2-8-1-3-9(16)7-13(8)18/h1,3,5-7H
InChIKeyWAYFPZCERBCDIJ-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.09
LogP ≤ 54.41
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-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene?
The IUPAC name of 1-bromo-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene (CID 71089903) is 1-bromo-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-bromo-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene?
The canonical SMILES for 1-bromo-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene is Fc1ccc(C#Cc2c(F)ccc(Br)c2F)c(F)c1.
What is the InChIKey of 1-bromo-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene?
The InChIKey is WAYFPZCERBCDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5BrF4/c15-11-5-6-12(17)10(14(11)19)4-2-8-1-3-9(16)7-13(8)18/h1,3,5-7H.
What are the key properties of 1-bromo-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene?
1-bromo-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene has a molecular weight of 329.09 g/mol, XLogP of 4.41, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene is sourced from PubChem (CID 71089903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).