5-fluoro-2-(morpholin-4-yl)benzonitrile

• ChemBase ID: 278335
• Molecular Formular: C11H11FN2O
• Molecular Mass: 206.2162432
• Monoisotopic Mass: 206.0855412
• SMILES: c1(c(N2CCOCC2)ccc(c1)F)C#N
• Canonical SMILES: N#Cc1cc(F)ccc1N1CCOCC1
• InChI: InChI=1S/C11H11FN2O/c12-10-1-2-11(9(7-10)8-13)14-3-5-15-6-4-14/h1-2,7H,3-6H2
• InChIKey: BJWGVYUXZCRDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(morpholin-4-yl)benzonitrile
• IUPAC Traditional name: 5-fluoro-2-(morpholin-4-yl)benzonitrile
• Synonyms: 5-fluoro-2-(morpholin-4-yl)benzonitrile

Database IDs

• MDL Number: MFCD11037711
• PubChem SID: 164334245
• PubChem CID: 53626578

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8615873
• LogD (pH = 7.4): 1.8615874
• Log P: 1.8615874
• Molar Refractivity: 55.4991 cm^3
• Polarizability: 20.32248 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.63

Product Information

• Purity: 95%