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

• ChemBase ID: 49202
• Molecular Formular: C15H15FN2
• Molecular Mass: 242.2914032
• Monoisotopic Mass: 242.12192671
• SMILES: N1(Cc2c(ccc(c2)F)N)c2c(CC1)cccc2
• Canonical SMILES: Fc1ccc(c(c1)CN1CCc2c1cccc2)N
• InChI: InChI=1S/C15H15FN2/c16-13-5-6-14(17)12(9-13)10-18-8-7-11-3-1-2-4-15(11)18/h1-6,9H,7-8,10,17H2
• InChIKey: UUODCACWEWZRKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11980010
• PubChem SID: 162053965
• PubChem CID: 43382211

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1567023
• LogD (pH = 7.4): 3.1593928
• Log P: 3.1594272
• Molar Refractivity: 73.3256 cm^3
• Polarizability: 26.564585 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false