[3-fluoro-4-(2-fluorophenoxy)phenyl]methanamine

• ChemBase ID: 281673
• Molecular Formular: C13H11F2NO
• Molecular Mass: 235.2293464
• Monoisotopic Mass: 235.08087042
• SMILES: O(c1c(cc(cc1)CN)F)c1c(F)cccc1
• Canonical SMILES: NCc1ccc(c(c1)F)Oc1ccccc1F
• InChI: InChI=1S/C13H11F2NO/c14-10-3-1-2-4-12(10)17-13-6-5-9(8-16)7-11(13)15/h1-7H,8,16H2
• InChIKey: GQQCRHROXAIZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(2-fluorophenoxy)phenyl]methanamine
• IUPAC Traditional name: [3-fluoro-4-(2-fluorophenoxy)phenyl]methanamine
• Synonyms: [3-fluoro-4-(2-fluorophenoxy)phenyl]methanamine

Database IDs

• MDL Number: MFCD11191877
• PubChem SID: 180667204
• PubChem CID: 28966097

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.08045367
• LogD (pH = 7.4): 1.006654
• Log P: 2.8847053
• Molar Refractivity: 61.205 cm^3
• Polarizability: 23.35097 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.078

Product Information

• Purity: 95%