1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene

C15H10BrF — CID 22922848

IUPAC1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene
SMILESCc1ccc(C#Cc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C15H10BrF/c1-11-2-6-13(15(17)10-11)7-3-12-4-8-14(16)9-5-12/h2,4-6,8-10H,1H3
InChIKeyQENCSNIUXRCHKS-UHFFFAOYSA-N
MW289.15 g/mol
LogP4.30
Rot. Bonds

About 1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene

1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene (PubChem CID 22922848) has the molecular formula C15H10BrF and a molecular weight of 289.15 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene
PubChem CID22922848
Molecular FormulaC15H10BrF
Molecular Weight289.15 g/mol
Exact Mass287.99
IUPAC Name1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene
SMILESCc1ccc(C#Cc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C15H10BrF/c1-11-2-6-13(15(17)10-11)7-3-12-4-8-14(16)9-5-12/h2,4-6,8-10H,1H3
InChIKeyQENCSNIUXRCHKS-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 22112182
1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene
CID 21359662
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360172
2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91012737
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene
CID 20683361
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359627
1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
CID 54001009
2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
CID 91546955
6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858824
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene?
The IUPAC name of 1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene (CID 22922848) is 1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene?
The canonical SMILES for 1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene is Cc1ccc(C#Cc2ccc(Br)cc2)c(F)c1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene?
The InChIKey is QENCSNIUXRCHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF/c1-11-2-6-13(15(17)10-11)7-3-12-4-8-14(16)9-5-12/h2,4-6,8-10H,1H3.
What are the key properties of 1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene?
1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene has a molecular weight of 289.15 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene is sourced from PubChem (CID 22922848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).