N-[(4-fluorophenyl)methyl]-4-(9H-xanthen-9-yl)aniline

• ChemBase ID: 121915
• Molecular Formular: C26H20FNO
• Molecular Mass: 381.4415032
• Monoisotopic Mass: 381.15289249
• SMILES: O1c2c(C(c3c1cccc3)c1ccc(NCc3ccc(F)cc3)cc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)CNc1ccc(cc1)C1c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C26H20FNO/c27-20-13-9-18(10-14-20)17-28-21-15-11-19(12-16-21)26-22-5-1-3-7-24(22)29-25-8-4-2-6-23(25)26/h1-16,26,28H,17H2
• InChIKey: WMZUWTMBAIBOBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-4-(9H-xanthen-9-yl)aniline
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-4-(9H-xanthen-9-yl)aniline
• Synonyms: N-(4-fluorobenzyl)-4-(9H-xanthen-9-yl)aniline

Database IDs

• PubChem SID: 162216268
• PubChem CID: 3798010

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.3447943
• LogD (pH = 7.4): 6.352755
• Log P: 6.3528576
• Molar Refractivity: 115.6444 cm^3
• Polarizability: 43.524124 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false