5-methoxy-6-(trifluoromethyl)-2,3-dihydro-1H-indole

• ChemBase ID: 43795
• Molecular Formular: C10H10F3NO
• Molecular Mass: 217.1877096
• Monoisotopic Mass: 217.07144861
• SMILES: c1(C(F)(F)F)cc2c(cc1OC)CCN2
• Canonical SMILES: COc1cc2CCNc2cc1C(F)(F)F
• InChI: InChI=1S/C10H10F3NO/c1-15-9-4-6-2-3-14-8(6)5-7(9)10(11,12)13/h4-5,14H,2-3H2,1H3
• InChIKey: MCSWKSCZARDPJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-6-(trifluoromethyl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-methoxy-6-(trifluoromethyl)-2,3-dihydro-1H-indole
• Synonyms: Methyl 6-(trifluoromethyl)-2,3-dihydro-1H-indol-5-yl ether; 5-methoxy-6-trifluoromethylindoline

Database IDs

• CAS Number: 178896-79-2
• MDL Number: MFCD12498700
• PubChem SID: 162048558
• PubChem CID: 11206713

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0322175
• LogD (pH = 7.4): 2.2034025
• Log P: 2.2060897
• Molar Refractivity: 51.9983 cm^3
• Polarizability: 18.05618 Å^3
• Polar Surface Area: 21.26 Å^2

PROPERTIES

Physical Property

• Melting Point: 83 - 84 °C; 83-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%