5-(trifluoromethyl)-2,3-dihydro-1H-indole-6-carboxylic acid hydrochloride

• ChemBase ID: 240629
• Molecular Formular: C10H9ClF3NO2
• Molecular Mass: 267.6321696
• Monoisotopic Mass: 267.02739087
• SMILES: c1(c(cc2c(c1)CCN2)C(=O)O)C(F)(F)F.Cl
• Canonical SMILES: OC(=O)c1cc2NCCc2cc1C(F)(F)F.Cl
• InChI: InChI=1S/C10H8F3NO2.ClH/c11-10(12,13)7-3-5-1-2-14-8(5)4-6(7)9(15)16;/h3-4,14H,1-2H2,(H,15,16);1H
• InChIKey: KDEOEEYCPLTNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-2,3-dihydro-1H-indole-6-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-(trifluoromethyl)-2,3-dihydro-1H-indole-6-carboxylic acid hydrochloride
• Synonyms: 5-(trifluoromethyl)-2,3-dihydro-1H-indole-6-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22392183
• PubChem SID: 164296539
• PubChem CID: 71756595

CALCULATED PROPERTIES

• Acid pKa: 2.999646
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44098604
• LogD (pH = 7.4): -1.120203
• Log P: 0.9871303
• Molar Refractivity: 52.7913 cm^3
• Polarizability: 18.026682 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.304

Product Information

• Purity: 95%