1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,3-dihydro-1H-indole

• ChemBase ID: 48393
• Molecular Formular: C14H10ClF3N2
• Molecular Mass: 298.6908096
• Monoisotopic Mass: 298.04846067
• SMILES: N1(c2ncc(C(F)(F)F)cc2Cl)c2c(CC1)cccc2
• Canonical SMILES: Clc1cc(cnc1N1CCc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C14H10ClF3N2/c15-11-7-10(14(16,17)18)8-19-13(11)20-6-5-9-3-1-2-4-12(9)20/h1-4,7-8H,5-6H2
• InChIKey: POEANEQEVYSCLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,3-dihydroindole
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-indoline

Database IDs

• MDL Number: MFCD13561847
• PubChem SID: 162053156
• PubChem CID: 53408255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5351305
• LogD (pH = 7.4): 4.535411
• Log P: 4.535414
• Molar Refractivity: 71.6856 cm^3
• Polarizability: 26.054554 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false