1,1,1-trifluoropropan-2-one; [3-(propan-2-yl)-1,2-oxazol-5-yl]methanamine

• ChemBase ID: 64180
• Molecular Formular: C10H15F3N2O2
• Molecular Mass: 252.2335096
• Monoisotopic Mass: 252.10856239
• SMILES: n1c(cc(o1)CN)C(C)C.O=C(C(F)(F)F)C
• Canonical SMILES: CC(=O)C(F)(F)F.NCc1onc(c1)C(C)C
• InChI: InChI=1S/C7H12N2O.C3H3F3O/c1-5(2)7-3-6(4-8)10-9-7;1-2(7)3(4,5)6/h3,5H,4,8H2,1-2H3;1H3
• InChIKey: IHNYVKSNAHBGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoropropan-2-one; [3-(propan-2-yl)-1,2-oxazol-5-yl]methanamine
• IUPAC Traditional name: (3-isopropyl-1,2-oxazol-5-yl)methanamine; 1,1,1-trifluoroacetone
• Synonyms: 5-Aminomethyl-3-isopropylisoxazole trifluoroacetate

Database IDs

• CAS Number: 1159599-97-9
• MDL Number: MFCD09953735
• PubChem SID: 162029919
• PubChem CID: 71299019

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
• TSCA Listed: false

Product Information

• Purity: 97%