2-(4-fluorophenyl)-2-(morpholin-4-yl)ethan-1-amine

• ChemBase ID: 17481
• Molecular Formular: C12H17FN2O
• Molecular Mass: 224.2745832
• Monoisotopic Mass: 224.13249139
• SMILES: C(c1ccc(cc1)F)(N1CCOCC1)CN
• Canonical SMILES: NCC(c1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C12H17FN2O/c13-11-3-1-10(2-4-11)12(9-14)15-5-7-16-8-6-15/h1-4,12H,5-9,14H2
• InChIKey: CHWYCUIRUZAFQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-(morpholin-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-fluorophenyl)-2-(morpholin-4-yl)ethanamine
• Synonyms: 2-(4-Fluoro-phenyl)-2-morpholin-4-yl-ethylamine; 2-(4-fluorophenyl)-2-morpholin-4-ylethanamine

Database IDs

• CAS Number: 851169-46-5
• MDL Number: MFCD06655030
• PubChem SID: 160980788
• PubChem CID: 4352885

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8114697
• LogD (pH = 7.4): -0.4467295
• Log P: 1.1016273
• Molar Refractivity: 61.5116 cm^3
• Polarizability: 24.043478 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 1.264

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%