4-[3-chloro-4-(trifluoromethoxy)phenyl]morpholine

• ChemBase ID: 100235
• Molecular Formular: C11H11ClF3NO2
• Molecular Mass: 281.6587496
• Monoisotopic Mass: 281.04304094
• SMILES: O(c1c(cc(cc1)N1CCOCC1)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(ccc1OC(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C11H11ClF3NO2/c12-9-7-8(16-3-5-17-6-4-16)1-2-10(9)18-11(13,14)15/h1-2,7H,3-6H2
• InChIKey: LNOLTCOAJVTAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-chloro-4-(trifluoromethoxy)phenyl]morpholine
• IUPAC Traditional name: 4-[3-chloro-4-(trifluoromethoxy)phenyl]morpholine
• Synonyms: 4-[3-Chloro-4-(trifluoromethoxy)phenyl]morpholine

Database IDs

• MDL Number: MFCD07368767
• PubChem SID: 162086467
• PubChem CID: 2782770

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8979447
• LogD (pH = 7.4): 3.8979454
• Log P: 3.8979454
• Molar Refractivity: 57.4362 cm^3
• Polarizability: 22.730955 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive