2-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoindol-1-imine hydrobromide

• ChemBase ID: 229719
• Molecular Formular: C15H11BrClF3N2
• Molecular Mass: 391.6134496
• Monoisotopic Mass: 389.9746227
• SMILES: N1(C(=N)c2c(C1)cccc2)c1cc(C(F)(F)F)c(cc1)Cl.Br
• Canonical SMILES: N=C1N(Cc2c1cccc2)c1ccc(c(c1)C(F)(F)F)Cl.Br
• InChI: InChI=1S/C15H10ClF3N2.BrH/c16-13-6-5-10(7-12(13)15(17,18)19)21-8-9-3-1-2-4-11(9)14(21)20;/h1-7,20H,8H2;1H
• InChIKey: CAMRFAHHWFYPAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoindol-1-imine hydrobromide
• IUPAC Traditional name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine hydrobromide
• Synonyms: 2-[4-chloro-3-(trifluoromethyl)phenyl]isoindolin-1-imine hydrobromide

Database IDs

• MDL Number: MFCD08447161
• PubChem SID: 164285629
• PubChem CID: 20847979

CALCULATED PROPERTIES

• Acid pKa: 14.3732605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0691814
• LogD (pH = 7.4): 4.3528876
• Log P: 4.4818454
• Molar Refractivity: 87.6314 cm^3
• Polarizability: 27.6745 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%
• Salt Data: HBr