1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene

C16H11BrF2 — CID 130454231

IUPAC1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene
SMILESCCc1ccc(C#Cc2cc(F)c(Br)cc2F)cc1
InChIInChI=1S/C16H11BrF2/c1-2-11-3-5-12(6-4-11)7-8-13-9-16(19)14(17)10-15(13)18/h3-6,9-10H,2H2,1H3
InChIKeyPBUBFLCAEZXBRC-UHFFFAOYSA-N
MW321.16 g/mol
LogP4.69
Rot. Bonds1

About 1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene

1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene (PubChem CID 130454231) has the molecular formula C16H11BrF2 and a molecular weight of 321.16 g/mol. Its IUPAC name is 1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene
PubChem CID130454231
Molecular FormulaC16H11BrF2
Molecular Weight321.16 g/mol
Exact Mass320.00
IUPAC Name1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene
SMILESCCc1ccc(C#Cc2cc(F)c(Br)cc2F)cc1
InChIInChI=1S/C16H11BrF2/c1-2-11-3-5-12(6-4-11)7-8-13-9-16(19)14(17)10-15(13)18/h3-6,9-10H,2H2,1H3
InChIKeyPBUBFLCAEZXBRC-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 54.69
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'}

Analyze 1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-bromo-2,5-difluorophenyl)ethynyl]benzonitrile
CID 139186214
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 22112182
1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112309
4-ethyl-2-fluoro-1-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112344
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenol
CID 170842246
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 22112244
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112421
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112368
1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene
CID 139909517
2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858954
1-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-4-fluoro-2-methylbenzene
CID 102146472

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene?
The IUPAC name of 1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene (CID 130454231) is 1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene.
What is the SMILES notation for 1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene?
The canonical SMILES for 1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene is CCc1ccc(C#Cc2cc(F)c(Br)cc2F)cc1.
What is the InChIKey of 1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene?
The InChIKey is PBUBFLCAEZXBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2/c1-2-11-3-5-12(6-4-11)7-8-13-9-16(19)14(17)10-15(13)18/h3-6,9-10H,2H2,1H3.
What are the key properties of 1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene?
1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene has a molecular weight of 321.16 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene is sourced from PubChem (CID 130454231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).