{3-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]propyl}(methyl)amine

• ChemBase ID: 267794
• Molecular Formular: C13H15FN2O
• Molecular Mass: 234.2694032
• Monoisotopic Mass: 234.11684133
• SMILES: n1c(cc(o1)CCCNC)c1ccc(cc1)F
• Canonical SMILES: CNCCCc1onc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C13H15FN2O/c1-15-8-2-3-12-9-13(16-17-12)10-4-6-11(14)7-5-10/h4-7,9,15H,2-3,8H2,1H3
• InChIKey: NNCHQODVNZTZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]propyl}(methyl)amine
• IUPAC Traditional name: {3-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]propyl}(methyl)amine
• Synonyms: {3-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]propyl}(methyl)amine

Database IDs

• MDL Number: MFCD16547648
• PubChem SID: 164323704
• PubChem CID: 47003118

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6513289
• LogD (pH = 7.4): 0.027387364
• Log P: 2.5692413
• Molar Refractivity: 65.1161 cm^3
• Polarizability: 25.72111 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.979

Product Information

• Purity: 95%