2-(2,3-dihydro-1H-inden-5-yloxy)-5-fluoroaniline

• ChemBase ID: 20017
• Molecular Formular: C15H14FNO
• Molecular Mass: 243.2761632
• Monoisotopic Mass: 243.10594229
• SMILES: c1(c(cc(cc1)F)N)Oc1cc2c(cc1)CCC2
• Canonical SMILES: Fc1ccc(c(c1)N)Oc1ccc2c(c1)CCC2
• InChI: InChI=1S/C15H14FNO/c16-12-5-7-15(14(17)9-12)18-13-6-4-10-2-1-3-11(10)8-13/h4-9H,1-3,17H2
• InChIKey: MWSXOVIKMZISOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-5-yloxy)-5-fluoroaniline
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-5-yloxy)-5-fluoroaniline
• Synonyms: 2-(2,3-Dihydro-1H-inden-5-yloxy)-5-fluorophenylamine

Database IDs

• MDL Number: MFCD08687587
• PubChem SID: 160983324
• PubChem CID: 19627140

CALCULATED PROPERTIES

• Acid pKa: 19.134464
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.794837
• LogD (pH = 7.4): 3.7949924
• Log P: 3.7949946
• Molar Refractivity: 70.0968 cm^3
• Polarizability: 26.084864 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false