4-[2-bromo-4-(trifluoromethyl)phenyl]morpholine

• ChemBase ID: 101386
• Molecular Formular: C11H11BrF3NO
• Molecular Mass: 310.1103496
• Monoisotopic Mass: 308.99761064
• SMILES: C(c1cc(c(N2CCOCC2)cc1)Br)(F)(F)F
• Canonical SMILES: Brc1cc(ccc1N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C11H11BrF3NO/c12-9-7-8(11(13,14)15)1-2-10(9)16-3-5-17-6-4-16/h1-2,7H,3-6H2
• InChIKey: AGOXTIRRUBMZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-bromo-4-(trifluoromethyl)phenyl]morpholine
• IUPAC Traditional name: 4-[2-bromo-4-(trifluoromethyl)phenyl]morpholine
• Synonyms: 4-[2-bromo-4-(trifluoromethyl)phenyl]morpholine

Database IDs

• CAS Number: 892502-13-5
• MDL Number: MFCD09025886
• PubChem SID: 162086758
• PubChem CID: 18525884

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5093904
• LogD (pH = 7.4): 3.5093904
• Log P: 3.5093904
• Molar Refractivity: 63.1576 cm^3
• Polarizability: 23.035942 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%