[2-(3-fluorophenoxy)pyridin-3-yl]methanamine

• ChemBase ID: 257443
• Molecular Formular: C12H11FN2O
• Molecular Mass: 218.2269432
• Monoisotopic Mass: 218.0855412
• SMILES: c1(c(CN)cccn1)Oc1cc(F)ccc1
• Canonical SMILES: NCc1cccnc1Oc1cccc(c1)F
• InChI: InChI=1S/C12H11FN2O/c13-10-4-1-5-11(7-10)16-12-9(8-14)3-2-6-15-12/h1-7H,8,14H2
• InChIKey: ZJSHMOYHXMKXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-fluorophenoxy)pyridin-3-yl]methanamine
• IUPAC Traditional name: [2-(3-fluorophenoxy)pyridin-3-yl]methanamine
• Synonyms: [2-(3-fluorophenoxy)pyridin-3-yl]methylamine

Database IDs

• MDL Number: MFCD09731211
• PubChem SID: 164313353
• PubChem CID: 16784471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7261574
• LogD (pH = 7.4): 0.7134739
• Log P: 2.1187885
• Molar Refractivity: 59.1452 cm^3
• Polarizability: 22.778023 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.838

Product Information

• Purity: 95%