3-fluoro-4-(2-fluorophenoxy)benzonitrile

• ChemBase ID: 281272
• Molecular Formular: C13H7F2NO
• Molecular Mass: 231.1975864
• Monoisotopic Mass: 231.04957029
• SMILES: O(c1c(cc(C#N)cc1)F)c1c(F)cccc1
• Canonical SMILES: N#Cc1ccc(c(c1)F)Oc1ccccc1F
• InChI: InChI=1S/C13H7F2NO/c14-10-3-1-2-4-12(10)17-13-6-5-9(8-16)7-11(13)15/h1-7H
• InChIKey: KRNLPBLXHDMAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(2-fluorophenoxy)benzonitrile
• IUPAC Traditional name: 3-fluoro-4-(2-fluorophenoxy)benzonitrile
• Synonyms: 3-fluoro-4-(2-fluorophenoxy)benzonitrile

Database IDs

• MDL Number: MFCD12110249
• PubChem SID: 180666803
• PubChem CID: 43657441

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6150331
• LogD (pH = 7.4): 3.6150331
• Log P: 3.6150331
• Molar Refractivity: 58.4532 cm^3
• Polarizability: 21.850525 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.559

Product Information

• Purity: 95%