4-(morpholin-4-yl)-2-(trifluoromethyl)aniline

• ChemBase ID: 259122
• Molecular Formular: C11H13F3N2O
• Molecular Mass: 246.2289296
• Monoisotopic Mass: 246.09799771
• SMILES: c1(C(F)(F)F)cc(N2CCOCC2)ccc1N
• Canonical SMILES: Nc1ccc(cc1C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C11H13F3N2O/c12-11(13,14)9-7-8(1-2-10(9)15)16-3-5-17-6-4-16/h1-2,7H,3-6,15H2
• InChIKey: DZEZKCZKDBIQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(morpholin-4-yl)-2-(trifluoromethyl)aniline
• Synonyms: 4-(morpholin-4-yl)-2-(trifluoromethyl)aniline; 4-(4-Morpholinyl)-2-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD01436021
• PubChem SID: 164315032
• PubChem CID: 822225

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9031191
• LogD (pH = 7.4): 1.9116025
• Log P: 1.9117117
• Molar Refractivity: 60.2352 cm^3
• Polarizability: 21.117373 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.112

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%