[3-fluoro-4-(pyridin-3-yloxy)phenyl]methanamine

• ChemBase ID: 263798
• Molecular Formular: C12H11FN2O
• Molecular Mass: 218.2269432
• Monoisotopic Mass: 218.0855412
• SMILES: c1(c(cc(cc1)CN)F)Oc1cnccc1
• Canonical SMILES: NCc1ccc(c(c1)F)Oc1cccnc1
• InChI: InChI=1S/C12H11FN2O/c13-11-6-9(7-14)3-4-12(11)16-10-2-1-5-15-8-10/h1-6,8H,7,14H2
• InChIKey: JMUZAAYESOWFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182961
• PubChem SID: 164319708
• PubChem CID: 43144922

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4864687
• LogD (pH = 7.4): -0.35540783
• Log P: 1.524331
• Molar Refractivity: 58.8317 cm^3
• Polarizability: 22.774967 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.638

Product Information

• Purity: 95%