[3-(propan-2-yl)-1,2-oxazol-5-yl]methanamine; trifluoroacetic acid

• ChemBase ID: 94068
• Molecular Formular: C9H13F3N2O3
• Molecular Mass: 254.2063296
• Monoisotopic Mass: 254.08782695
• SMILES: n1c(C(C)C)cc(o1)CN.O=C(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCc1onc(c1)C(C)C
• InChI: InChI=1S/C7H12N2O.C2HF3O2/c1-5(2)7-3-6(4-8)10-9-7;3-2(4,5)1(6)7/h3,5H,4,8H2,1-2H3;(H,6,7)
• InChIKey: RWTUDSFODWLYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(propan-2-yl)-1,2-oxazol-5-yl]methanamine; trifluoroacetic acid
• IUPAC Traditional name: (3-isopropyl-1,2-oxazol-5-yl)methanamine; trifluoroacetic acid
• Synonyms: [3-(Prop-2-yl)isoxazol-5-yl]methylamine trifluoroacetate; 5-(Aminomethyl)-3-isopropylisoxazole trifluoroacetate

Database IDs

• CAS Number: 1159599-97-9
• MDL Number: MFCD09953735
• PubChem SID: 162080723
• PubChem CID: 44717245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4274963
• LogD (pH = 7.4): 0.2491784
• Log P: 0.7584531
• Molar Refractivity: 39.6438 cm^3
• Polarizability: 15.12168 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant