4-(morpholin-4-yl)-3-(trifluoromethyl)aniline

• ChemBase ID: 18397
• Molecular Formular: C11H13F3N2O
• Molecular Mass: 246.2289296
• Monoisotopic Mass: 246.09799771
• SMILES: c1(C(F)(F)F)c(N2CCOCC2)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C11H13F3N2O/c12-11(13,14)9-7-8(15)1-2-10(9)16-3-5-17-6-4-16/h1-2,7H,3-6,15H2
• InChIKey: WRKWRSUBQVBAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(morpholin-4-yl)-3-(trifluoromethyl)aniline
• Synonyms: 4-Morpholin-4-yl-3-trifluoromethyl-phenylamine

Database IDs

• CAS Number: 105316-06-1
• MDL Number: MFCD06090415
• PubChem SID: 160981704
• PubChem CID: 2771329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8251668
• LogD (pH = 7.4): 1.9105062
• Log P: 1.9117117
• Molar Refractivity: 60.2352 cm^3
• Polarizability: 21.117367 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false