3-fluoro-4-(morpholin-4-yl)benzonitrile

• ChemBase ID: 238408
• Molecular Formular: C11H11FN2O
• Molecular Mass: 206.2162432
• Monoisotopic Mass: 206.0855412
• SMILES: c1(N2CCOCC2)c(cc(C#N)cc1)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)N1CCOCC1
• InChI: InChI=1S/C11H11FN2O/c12-10-7-9(8-13)1-2-11(10)14-3-5-15-6-4-14/h1-2,7H,3-6H2
• InChIKey: QRRSOXPTKLNRCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(morpholin-4-yl)benzonitrile
• IUPAC Traditional name: 3-fluoro-4-(morpholin-4-yl)benzonitrile
• Synonyms: 3-fluoro-4-(morpholin-4-yl)benzonitrile

Database IDs

• MDL Number: MFCD03168028
• PubChem SID: 164294318
• PubChem CID: 1122303

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8615874
• LogD (pH = 7.4): 1.8615874
• Log P: 1.8615874
• Molar Refractivity: 55.4991 cm^3
• Polarizability: 20.321535 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%