1-(bromomethyl)-2-[2-(4-fluorophenyl)ethynyl]benzene

C15H10BrF — CID 154719217

IUPAC1-(bromomethyl)-2-[2-(4-fluorophenyl)ethynyl]benzene
SMILESFc1ccc(C#Cc2ccccc2CBr)cc1
InChIInChI=1S/C15H10BrF/c16-11-14-4-2-1-3-13(14)8-5-12-6-9-15(17)10-7-12/h1-4,6-7,9-10H,11H2
InChIKeyMFWZSDHEBSZWSQ-UHFFFAOYSA-N
MW289.15 g/mol
LogP4.12
Rot. Bonds1

About 1-(bromomethyl)-2-[2-(4-fluorophenyl)ethynyl]benzene

1-(bromomethyl)-2-[2-(4-fluorophenyl)ethynyl]benzene (PubChem CID 154719217) has the molecular formula C15H10BrF and a molecular weight of 289.15 g/mol. Its IUPAC name is 1-(bromomethyl)-2-[2-(4-fluorophenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-[2-(4-fluorophenyl)ethynyl]benzene
PubChem CID154719217
Molecular FormulaC15H10BrF
Molecular Weight289.15 g/mol
Exact Mass287.99
IUPAC Name1-(bromomethyl)-2-[2-(4-fluorophenyl)ethynyl]benzene
SMILESFc1ccc(C#Cc2ccccc2CBr)cc1
InChIInChI=1S/C15H10BrF/c16-11-14-4-2-1-3-13(14)8-5-12-6-9-15(17)10-7-12/h1-4,6-7,9-10H,11H2
InChIKeyMFWZSDHEBSZWSQ-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[2-(4-fluorophenyl)ethynyl]benzene
CID 4677208
2-[2-[2-(3-fluorophenyl)ethynyl]phenyl]acetonitrile
CID 141385810
1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene
CID 141055556
4-[2-[2-(2-methylpropyl)phenyl]ethynyl]pyridine
CID 58439628
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1-(bromomethyl)-2-(4-fluorophenyl)sulfonylbenzene
CID 68626123
1-(2-nitroethyl)-2-(2-phenylethynyl)benzene
CID 102598876
1-fluoro-4-(2-fluoroethynyl)benzene
CID 69171981
2-(4-fluorophenyl)ethynyl-triphenylphosphanium chloride
CID 57419816
2-(bromomethyl)-4-fluoro-1-phenylbenzene
CID 59789301
methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate
CID 170470514
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-[2-(4-fluorophenyl)ethynyl]benzene?
The IUPAC name of 1-(bromomethyl)-2-[2-(4-fluorophenyl)ethynyl]benzene (CID 154719217) is 1-(bromomethyl)-2-[2-(4-fluorophenyl)ethynyl]benzene.
What is the SMILES notation for 1-(bromomethyl)-2-[2-(4-fluorophenyl)ethynyl]benzene?
The canonical SMILES for 1-(bromomethyl)-2-[2-(4-fluorophenyl)ethynyl]benzene is Fc1ccc(C#Cc2ccccc2CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-2-[2-(4-fluorophenyl)ethynyl]benzene?
The InChIKey is MFWZSDHEBSZWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF/c16-11-14-4-2-1-3-13(14)8-5-12-6-9-15(17)10-7-12/h1-4,6-7,9-10H,11H2.
What are the key properties of 1-(bromomethyl)-2-[2-(4-fluorophenyl)ethynyl]benzene?
1-(bromomethyl)-2-[2-(4-fluorophenyl)ethynyl]benzene has a molecular weight of 289.15 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-[2-(4-fluorophenyl)ethynyl]benzene is sourced from PubChem (CID 154719217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).