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

• ChemBase ID: 101387
• Molecular Formular: C12H11F3N2O
• Molecular Mass: 256.2237496
• Monoisotopic Mass: 256.08234764
• SMILES: C(c1cc(c(N2CCOCC2)cc1)C#N)(F)(F)F
• Canonical SMILES: N#Cc1cc(ccc1N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2O/c13-12(14,15)10-1-2-11(9(7-10)8-16)17-3-5-18-6-4-17/h1-2,7H,3-6H2
• InChIKey: YHQPZJVNJDVPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 677749-94-9
• MDL Number: MFCD09025888
• PubChem SID: 162089185
• PubChem CID: 18525886

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5967338
• LogD (pH = 7.4): 2.5967338
• Log P: 2.5967338
• Molar Refractivity: 61.2564 cm^3
• Polarizability: 21.81325 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%