2-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoindol-1-imine hydrobromide

• ChemBase ID: 229553
• Molecular Formular: C15H12BrF3N2
• Molecular Mass: 357.1683896
• Monoisotopic Mass: 356.01359505
• SMILES: N1(C(=N)c2c(C1)cccc2)c1cc(C(F)(F)F)ccc1.Br
• Canonical SMILES: N=C1N(Cc2c1cccc2)c1cccc(c1)C(F)(F)F.Br
• InChI: InChI=1S/C15H11F3N2.BrH/c16-15(17,18)11-5-3-6-12(8-11)20-9-10-4-1-2-7-13(10)14(20)19;/h1-8,19H,9H2;1H
• InChIKey: SGNXCFIACQGPDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoindol-1-imine hydrobromide
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine hydrobromide
• Synonyms: 2-[3-(trifluoromethyl)phenyl]isoindolin-1-imine hydrobromide

Database IDs

• MDL Number: MFCD07273733
• PubChem SID: 164285463
• PubChem CID: 16236521

CALCULATED PROPERTIES

• Acid pKa: 14.373376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.383424
• LogD (pH = 7.4): 3.7225075
• Log P: 3.8778007
• Molar Refractivity: 82.8266 cm^3
• Polarizability: 25.720436 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.19

Product Information

• Purity: 95%
• Salt Data: HBr