[3-(4-fluorophenoxy)phenyl]methanamine

• ChemBase ID: 118787
• Molecular Formular: C13H12FNO
• Molecular Mass: 217.2388832
• Monoisotopic Mass: 217.09029223
• SMILES: O(c1cc(CN)ccc1)c1ccc(F)cc1
• Canonical SMILES: NCc1cccc(c1)Oc1ccc(cc1)F
• InChI: InChI=1S/C13H12FNO/c14-11-4-6-12(7-5-11)16-13-3-1-2-10(8-13)9-15/h1-8H,9,15H2
• InChIKey: DUVFUYQHKUSTFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-fluorophenoxy)phenyl]methanamine
• IUPAC Traditional name: [3-(4-fluorophenoxy)phenyl]methanamine
• Synonyms: [3-(4-fluorophenoxy)benzyl]amine

Database IDs

• MDL Number: MFCD11999912
• PubChem SID: 162099233
• PubChem CID: 3739483

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.23460405
• LogD (pH = 7.4): 0.7854462
• Log P: 2.7420034
• Molar Refractivity: 60.9886 cm^3
• Polarizability: 23.666122 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.962

Product Information

• Purity: 95+%