2-{3-[2-amino-5-(trifluoromethyl)pyridin-3-yl]prop-2-yn-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 51026
• Molecular Formular: C17H10F3N3O2
• Molecular Mass: 345.2754096
• Monoisotopic Mass: 345.07251124
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC#Cc1c(ncc(C(F)(F)F)c1)N
• Canonical SMILES: Nc1ncc(cc1C#CCN1C(=O)c2c(C1=O)cccc2)C(F)(F)F
• InChI: InChI=1S/C17H10F3N3O2/c18-17(19,20)11-8-10(14(21)22-9-11)4-3-7-23-15(24)12-5-1-2-6-13(12)16(23)25/h1-2,5-6,8-9H,7H2,(H2,21,22)
• InChIKey: XGNIRVNYMUNFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-amino-5-(trifluoromethyl)pyridin-3-yl]prop-2-yn-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{3-[2-amino-5-(trifluoromethyl)pyridin-3-yl]prop-2-yn-1-yl}isoindole-1,3-dione
• Synonyms: 2-{3-[2-Amino-5-(trifluoromethyl)-3-pyridinyl]-2-propynyl}-1H-isoindole-1,3(2H)-dione

Database IDs

• CAS Number: 1221792-28-4
• MDL Number: MFCD14584841
• PubChem SID: 162055789
• PubChem CID: 50853269

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.472647
• LogD (pH = 7.4): 2.540186
• Log P: 2.5411239
• Molar Refractivity: 83.2867 cm^3
• Polarizability: 29.610044 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188 °C; 186-188°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%