{4-[(4-fluorophenyl)methyl]morpholin-3-yl}methanamine

• ChemBase ID: 160289
• Molecular Formular: C12H17FN2O
• Molecular Mass: 224.2745832
• Monoisotopic Mass: 224.13249139
• SMILES: C1OCC(N(C1)Cc1ccc(cc1)F)CN
• Canonical SMILES: NCC1COCCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C12H17FN2O/c13-11-3-1-10(2-4-11)8-15-5-6-16-9-12(15)7-14/h1-4,12H,5-9,14H2
• InChIKey: VVWOFFGNIYRUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-fluorophenyl)methyl]morpholin-3-yl}methanamine
• IUPAC Traditional name: {4-[(4-fluorophenyl)methyl]morpholin-3-yl}methanamine
• Synonyms: 4-[(4-Fluorophenyl)methyl]-3-morpholinemethanamine; 3-Aminomethyl-4-(4-fluorobenzyl)morpholine; (4-(4-Fluorobenzyl)morpholin-3-yl)methanamine

Database IDs

• CAS Number: 174561-70-7
• PubChem SID: 162254424
• PubChem CID: 18933378

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8894686
• LogD (pH = 7.4): -0.7932433
• Log P: 1.1016273
• Molar Refractivity: 61.5116 cm^3
• Polarizability: 24.044127 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - A616185

Mosapride (A616180) impurity.