2-(2-amino-5-fluorophenoxy)propanenitrile

• ChemBase ID: 241517
• Molecular Formular: C9H9FN2O
• Molecular Mass: 180.1789632
• Monoisotopic Mass: 180.06989114
• SMILES: c1(cc(ccc1N)F)OC(C#N)C
• Canonical SMILES: CC(C#N)Oc1cc(F)ccc1N
• InChI: InChI=1S/C9H9FN2O/c1-6(5-11)13-9-4-7(10)2-3-8(9)12/h2-4,6H,12H2,1H3
• InChIKey: FTXDAUIVIDZGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-5-fluorophenoxy)propanenitrile
• IUPAC Traditional name: 2-(2-amino-5-fluorophenoxy)propanenitrile
• Synonyms: 2-(2-amino-5-fluorophenoxy)propanenitrile

Database IDs

• MDL Number: MFCD16077309
• PubChem SID: 164297427
• PubChem CID: 61690077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2286686
• LogD (pH = 7.4): 1.2339789
• Log P: 1.2340469
• Molar Refractivity: 46.9958 cm^3
• Polarizability: 17.22535 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.832

Product Information

• Purity: 95%