3-(3-fluorophenoxymethyl)benzonitrile

• ChemBase ID: 274927
• Molecular Formular: C14H10FNO
• Molecular Mass: 227.2337032
• Monoisotopic Mass: 227.07464217
• SMILES: N#Cc1cc(COc2cc(F)ccc2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)COc1cccc(c1)F
• InChI: InChI=1S/C14H10FNO/c15-13-5-2-6-14(8-13)17-10-12-4-1-3-11(7-12)9-16/h1-8H,10H2
• InChIKey: LEDVJPDUNWWLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11127393
• PubChem SID: 164330837
• PubChem CID: 28368208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5388458
• LogD (pH = 7.4): 3.5388458
• Log P: 3.5388458
• Molar Refractivity: 63.0718 cm^3
• Polarizability: 23.914557 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.545

Product Information

• Purity: 95%