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

• ChemBase ID: 292724
• Molecular Formular: C9H9ClF3N
• Molecular Mass: 223.6226696
• Monoisotopic Mass: 223.03756163
• SMILES: FC(c1cccc2c1CCN2)(F)F.Cl
• Canonical SMILES: FC(c1cccc2c1CCN2)(F)F.Cl
• InChI: InChI=1S/C9H8F3N.ClH/c10-9(11,12)7-2-1-3-8-6(7)4-5-13-8;/h1-3,13H,4-5H2;1H
• InChIKey: GOHCFJARJIPBRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1209980-57-3
• PubChem SID: 180678255
• PubChem CID: 45789756

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+%