[6-(4-fluorophenoxy)pyridin-3-yl]methanamine

• ChemBase ID: 259348
• Molecular Formular: C12H11FN2O
• Molecular Mass: 218.2269432
• Monoisotopic Mass: 218.0855412
• SMILES: n1c(Oc2ccc(F)cc2)ccc(c1)CN
• Canonical SMILES: NCc1ccc(nc1)Oc1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O/c13-10-2-4-11(5-3-10)16-12-6-1-9(7-14)8-15-12/h1-6,8H,7,14H2
• InChIKey: QCGXUXWSVUQIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(4-fluorophenoxy)pyridin-3-yl]methanamine
• IUPAC Traditional name: [6-(4-fluorophenoxy)pyridin-3-yl]methanamine
• Synonyms: [6-(4-fluorophenoxy)pyridin-3-yl]methanamine

Database IDs

• MDL Number: MFCD09732743
• PubChem SID: 164315258
• PubChem CID: 16786006

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8188074
• LogD (pH = 7.4): 0.3909786
• Log P: 2.1187885
• Molar Refractivity: 59.1452 cm^3
• Polarizability: 22.777721 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 1.838

Product Information

• Purity: 95%