7-(trifluoromethyl)-2,3-dihydro-1H-indole

• ChemBase ID: 292725
• Molecular Formular: C9H8F3N
• Molecular Mass: 187.1617296
• Monoisotopic Mass: 187.06088392
• SMILES: FC(c1cccc2c1NCC2)(F)F
• Canonical SMILES: FC(c1cccc2c1NCC2)(F)F
• InChI: InChI=1S/C9H8F3N/c10-9(11,12)7-3-1-2-6-4-5-13-8(6)7/h1-3,13H,4-5H2
• InChIKey: APXZRTOUTPSFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 7-(trifluoromethyl)-2,3-dihydro-1H-indole
• Synonyms: 7-(Trifluoromethyl)indoline

Database IDs

• CAS Number: 959236-00-1
• PubChem SID: 180678256
• PubChem CID: 34175923

CALCULATED PROPERTIES

• Acid pKa: 19.191053
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3631258
• LogD (pH = 7.4): 2.3637528
• Log P: 2.363761
• Molar Refractivity: 45.5351 cm^3
• Polarizability: 15.492621 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%