3-(4-amino-2-fluorophenoxymethyl)benzonitrile

• ChemBase ID: 269686
• Molecular Formular: C14H11FN2O
• Molecular Mass: 242.2483432
• Monoisotopic Mass: 242.0855412
• SMILES: N#Cc1cc(COc2c(cc(N)cc2)F)ccc1
• Canonical SMILES: N#Cc1cccc(c1)COc1ccc(cc1F)N
• InChI: InChI=1S/C14H11FN2O/c15-13-7-12(17)4-5-14(13)18-9-11-3-1-2-10(6-11)8-16/h1-7H,9,17H2
• InChIKey: GFXYLAJYBWBGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-amino-2-fluorophenoxymethyl)benzonitrile
• IUPAC Traditional name: 3-(4-amino-2-fluorophenoxymethyl)benzonitrile
• Synonyms: 3-(4-amino-2-fluorophenoxymethyl)benzonitrile

Database IDs

• MDL Number: MFCD11526352
• PubChem SID: 164325596
• PubChem CID: 43259247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6990497
• LogD (pH = 7.4): 2.7097812
• Log P: 2.70992
• Molar Refractivity: 67.7722 cm^3
• Polarizability: 25.061842 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.359

Product Information

• Purity: 95%