{4-[(3-fluorophenyl)methoxy]phenyl}methanamine

• ChemBase ID: 255030
• Molecular Formular: C14H14FNO
• Molecular Mass: 231.2654632
• Monoisotopic Mass: 231.10594229
• SMILES: O(c1ccc(cc1)CN)Cc1cc(F)ccc1
• Canonical SMILES: NCc1ccc(cc1)OCc1cccc(c1)F
• InChI: InChI=1S/C14H14FNO/c15-13-3-1-2-12(8-13)10-17-14-6-4-11(9-16)5-7-14/h1-8H,9-10,16H2
• InChIKey: DLQRSGVKMVGZLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(3-fluorophenyl)methoxy]phenyl}methanamine
• IUPAC Traditional name: {4-[(3-fluorophenyl)methoxy]phenyl}methanamine
• Synonyms: 1-{4-[(3-fluorobenzyl)oxy]phenyl}methanamine

Database IDs

• MDL Number: MFCD09044679
• PubChem SID: 164310940
• PubChem CID: 16772364

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17955188
• LogD (pH = 7.4): 0.75826764
• Log P: 2.808518
• Molar Refractivity: 65.8236 cm^3
• Polarizability: 25.447 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.924

Product Information

• Purity: 95%