6,7-difluoro-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 255887
• Molecular Formular: C9H9F2N
• Molecular Mass: 169.1712664
• Monoisotopic Mass: 169.07030573
• SMILES: c12cc(c(cc1CCCN2)F)F
• Canonical SMILES: Fc1cc2NCCCc2cc1F
• InChI: InChI=1S/C9H9F2N/c10-7-4-6-2-1-3-12-9(6)5-8(7)11/h4-5,12H,1-3H2
• InChIKey: ZOCFTJNFKKPBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-difluoro-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 6,7-difluoro-1,2,3,4-tetrahydroquinoline
• Synonyms: 6,7-difluoro-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD09731612
• PubChem SID: 164311797
• PubChem CID: 16784868

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.189698
• LogD (pH = 7.4): 2.2155452
• Log P: 2.215885
• Molar Refractivity: 44.5952 cm^3
• Polarizability: 15.580791 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 2.732

Product Information

• Purity: 95%