[2-fluoro-5-(4-methoxyphenyl)phenyl]methanamine

• ChemBase ID: 19488
• Molecular Formular: C14H14FNO
• Molecular Mass: 231.2654632
• Monoisotopic Mass: 231.10594229
• SMILES: c1(cc(c2ccc(cc2)OC)ccc1F)CN
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(c1)CN)F
• InChI: InChI=1S/C14H14FNO/c1-17-13-5-2-10(3-6-13)11-4-7-14(15)12(8-11)9-16/h2-8H,9,16H2,1H3
• InChIKey: TYAFOLIQMWDDMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-5-(4-methoxyphenyl)phenyl]methanamine
• IUPAC Traditional name: [2-fluoro-5-(4-methoxyphenyl)phenyl]methanamine
• Synonyms: (4-Fluoro-4'-methoxy[1,1'-biphenyl]-3-yl)-methanamine

Database IDs

• MDL Number: MFCD08687836
• PubChem SID: 160982795
• PubChem CID: 26189058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16593824
• LogD (pH = 7.4): 1.1669003
• Log P: 2.7312703
• Molar Refractivity: 66.3472 cm^3
• Polarizability: 26.819456 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false