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

• ChemBase ID: 54277
• Molecular Formular: C12H11F3N2O
• Molecular Mass: 256.2237496
• Monoisotopic Mass: 256.08234764
• SMILES: C1OCCN(C1)c1cc(cc(c1)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1cc(cc(c1)C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C12H11F3N2O/c13-12(14,15)10-5-9(8-16)6-11(7-10)17-1-3-18-4-2-17/h5-7H,1-4H2
• InChIKey: IGWUKBDRQVBLQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)-5-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 3-(morpholin-4-yl)-5-(trifluoromethyl)benzonitrile
• Synonyms: 3-Morpholin-4-yl-5-trifluoromethyl-benzonitrile

Database IDs

• CAS Number: 220954-14-3
• MDL Number: MFCD11845701
• PubChem SID: 162059040
• PubChem CID: 11107946

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• 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: 21.81228 Å^3
• Polar Surface Area: 36.26 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%