(1R,9S,13R)-10-[2-(4-fluorophenyl)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

• ChemBase ID: 127459
• Molecular Formular: C22H26FNO
• Molecular Mass: 339.4463432
• Monoisotopic Mass: 339.19984268
• SMILES: Fc1ccc(cc1)CCN1[C@H]2Cc3c(cc(O)cc3)[C@@]([C@H]2C)(CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CC[C@@]2([C@H]([C@@H]1Cc1c2cc(cc1)O)C)C
• InChI: InChI=1S/C22H26FNO/c1-15-21-13-17-5-8-19(25)14-20(17)22(15,2)10-12-24(21)11-9-16-3-6-18(23)7-4-16/h3-8,14-15,21,25H,9-13H2,1-2H3/t15-,21-,22+/m0/s1
• InChIKey: PUPFATUGTIQBQA-UZQPLGKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S,13R)-10-[2-(4-fluorophenyl)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-4-ol
• IUPAC Traditional name: (1R,9S,13R)-10-[2-(4-fluorophenyl)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-4-ol
• Synonyms: Fluorophen

Database IDs

• CAS Number: 86495-14-9
• PubChem SID: 162221778
• PubChem CID: 3036297
• Chemspider ID: 2300351
• Wikipedia Title: Fluorophen

CALCULATED PROPERTIES

• Acid pKa: 7.593263
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8618608
• LogD (pH = 7.4): 3.2420518
• Log P: 3.642519
• Molar Refractivity: 100.2651 cm^3
• Polarizability: 38.427673 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true