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

• ChemBase ID: 288818
• Molecular Formular: C9H8F3N
• Molecular Mass: 187.1617296
• Monoisotopic Mass: 187.06088392
• SMILES: FC(c1cccc2c1CCN2)(F)F
• Canonical SMILES: FC(c1cccc2c1CCN2)(F)F
• InChI: InChI=1S/C9H8F3N/c10-9(11,12)7-2-1-3-8-6(7)4-5-13-8/h1-3,13H,4-5H2
• InChIKey: FOCIDGZBJANSEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 4-(trifluoromethyl)-2,3-dihydro-1H-indole
• Synonyms: 4-(Trifluoromethyl)indoline

Database IDs

• CAS Number: 905274-07-9
• MDL Number: MFCD08544326
• PubChem SID: 180674349
• PubChem CID: 16244445

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3425446
• LogD (pH = 7.4): 2.3634872
• Log P: 2.363761
• Molar Refractivity: 45.5351 cm^3
• Polarizability: 15.49253 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%