4-(2,3-dihydro-1H-indol-1-yl)-3-fluoroaniline

• ChemBase ID: 47859
• Molecular Formular: C14H13FN2
• Molecular Mass: 228.2648232
• Monoisotopic Mass: 228.10627665
• SMILES: N1(c2c(cc(cc2)N)F)c2c(CC1)cccc2
• Canonical SMILES: Nc1ccc(c(c1)F)N1CCc2c1cccc2
• InChI: InChI=1S/C14H13FN2/c15-12-9-11(16)5-6-14(12)17-8-7-10-3-1-2-4-13(10)17/h1-6,9H,7-8,16H2
• InChIKey: CABWRBKWBIRRJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-indol-1-yl)-3-fluoroaniline
• IUPAC Traditional name: 4-(2,3-dihydroindol-1-yl)-3-fluoroaniline
• Synonyms: 4-(2,3-Dihydro-1H-indol-1-yl)-3-fluorophenylamine

Database IDs

• MDL Number: MFCD08699584
• PubChem SID: 162052622
• PubChem CID: 19627193

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.962425
• LogD (pH = 7.4): 2.9901469
• Log P: 2.9905121
• Molar Refractivity: 67.6673 cm^3
• Polarizability: 24.721977 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false