{2-[5-(2,4-difluorophenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}(methyl)amine hydrochloride

• ChemBase ID: 55823
• Molecular Formular: C12H14ClF2N3O2
• Molecular Mass: 305.7082664
• Monoisotopic Mass: 305.07426082
• SMILES: n1oc(nc1CCNC)COc1ccc(cc1F)F.Cl
• Canonical SMILES: CNCCc1noc(n1)COc1ccc(cc1F)F.Cl
• InChI: InChI=1S/C12H13F2N3O2.ClH/c1-15-5-4-11-16-12(19-17-11)7-18-10-3-2-8(13)6-9(10)14;/h2-3,6,15H,4-5,7H2,1H3;1H
• InChIKey: MQSBXCDMTSBEPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[5-(2,4-difluorophenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {2-[5-(2,4-difluorophenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}(methyl)amine hydrochloride
• Synonyms: (2-{5-[(2,4-Difluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}ethyl)methylamine hydrochloride

Database IDs

• MDL Number: MFCD19103463
• PubChem SID: 162060586
• PubChem CID: 56773790

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2842898
• LogD (pH = 7.4): -0.0013891435
• Log P: 1.9689085
• Molar Refractivity: 64.9678 cm^3
• Polarizability: 24.040224 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false