5-(3-fluorophenyl)-2,3-dihydro-1H-indole hydrochloride

• ChemBase ID: 284747
• Molecular Formular: C14H13ClFN
• Molecular Mass: 249.7111232
• Monoisotopic Mass: 249.07205532
• SMILES: c1(cc2c(NCC2)cc1)c1cc(F)ccc1.Cl
• Canonical SMILES: Fc1cccc(c1)c1ccc2c(c1)CCN2.Cl
• InChI: InChI=1S/C14H12FN.ClH/c15-13-3-1-2-10(9-13)11-4-5-14-12(8-11)6-7-16-14;/h1-5,8-9,16H,6-7H2;1H
• InChIKey: VJBIROJQEWTEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)-2,3-dihydro-1H-indole hydrochloride
• IUPAC Traditional name: 5-(3-fluorophenyl)-2,3-dihydro-1H-indole hydrochloride
• Synonyms: 5-(3-fluorophenyl)-2,3-dihydro-1H-indole hydrochloride

Database IDs

• MDL Number: MFCD20731139
• PubChem SID: 180670278
• PubChem CID: 56828041

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2447371
• LogD (pH = 7.4): 3.275434
• Log P: 3.2758398
• Molar Refractivity: 64.914 cm^3
• Polarizability: 24.962831 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 3.867

Product Information

• Purity: 95%