1-(bromomethyl)-7-fluoronaphthalene

• ChemBase ID: 162965
• Molecular Formular: C11H8BrF
• Molecular Mass: 239.0836232
• Monoisotopic Mass: 237.97934048
• SMILES: c1ccc2c(c1CBr)cc(cc2)F
• Canonical SMILES: BrCc1cccc2c1cc(F)cc2
• InChI: InChI=1S/C11H8BrF/c12-7-9-3-1-2-8-4-5-10(13)6-11(8)9/h1-6H,7H2
• InChIKey: VVYGMSYOLOXJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-7-fluoronaphthalene
• IUPAC Traditional name: 1-(bromomethyl)-7-fluoronaphthalene
• Synonyms: 1-(Bromomethyl)-7-fluoronaphthalene

Database IDs

• CAS Number: 70631-50-4
• PubChem SID: 162257100
• PubChem CID: 15657420

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.878162
• LogD (pH = 7.4): 3.878162
• Log P: 3.878162
• Molar Refractivity: 55.575 cm^3
• Polarizability: 21.926735 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B685365

A Naftifine (N213100) analog with improved oral efficacy. A topical antifungal agent.

REFERENCES

• Nussbaumer, P., et al.: Med. Chem. Res., 5, 515 (1995)