1-(4-bromo-2-methylbutan-2-yl)-4-fluoronaphthalene

C15H16BrF — CID 79838304

IUPAC1-(4-bromo-2-methylbutan-2-yl)-4-fluoronaphthalene
SMILESCC(C)(CCBr)c1ccc(F)c2ccccc12
InChIInChI=1S/C15H16BrF/c1-15(2,9-10-16)13-7-8-14(17)12-6-4-3-5-11(12)13/h3-8H,9-10H2,1-2H3
InChIKeyXOFBPLBUGDJLHJ-UHFFFAOYSA-N
MW295.19 g/mol
LogP5.04
Rot. Bonds3

About 1-(4-bromo-2-methylbutan-2-yl)-4-fluoronaphthalene

1-(4-bromo-2-methylbutan-2-yl)-4-fluoronaphthalene (PubChem CID 79838304) has the molecular formula C15H16BrF and a molecular weight of 295.19 g/mol. Its IUPAC name is 1-(4-bromo-2-methylbutan-2-yl)-4-fluoronaphthalene.

Molecular Properties

Compound Name1-(4-bromo-2-methylbutan-2-yl)-4-fluoronaphthalene
PubChem CID79838304
Molecular FormulaC15H16BrF
Molecular Weight295.19 g/mol
Exact Mass294.04
IUPAC Name1-(4-bromo-2-methylbutan-2-yl)-4-fluoronaphthalene
SMILESCC(C)(CCBr)c1ccc(F)c2ccccc12
InChIInChI=1S/C15H16BrF/c1-15(2,9-10-16)13-7-8-14(17)12-6-4-3-5-11(12)13/h3-8H,9-10H2,1-2H3
InChIKeyXOFBPLBUGDJLHJ-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.19
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylbutan-2-yl)-4-fluoronaphthalene?
The IUPAC name of 1-(4-bromo-2-methylbutan-2-yl)-4-fluoronaphthalene (CID 79838304) is 1-(4-bromo-2-methylbutan-2-yl)-4-fluoronaphthalene.
What is the SMILES notation for 1-(4-bromo-2-methylbutan-2-yl)-4-fluoronaphthalene?
The canonical SMILES for 1-(4-bromo-2-methylbutan-2-yl)-4-fluoronaphthalene is CC(C)(CCBr)c1ccc(F)c2ccccc12.
What is the InChIKey of 1-(4-bromo-2-methylbutan-2-yl)-4-fluoronaphthalene?
The InChIKey is XOFBPLBUGDJLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF/c1-15(2,9-10-16)13-7-8-14(17)12-6-4-3-5-11(12)13/h3-8H,9-10H2,1-2H3.
What are the key properties of 1-(4-bromo-2-methylbutan-2-yl)-4-fluoronaphthalene?
1-(4-bromo-2-methylbutan-2-yl)-4-fluoronaphthalene has a molecular weight of 295.19 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylbutan-2-yl)-4-fluoronaphthalene is sourced from PubChem (CID 79838304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).