5,7-difluoro-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 256760
• Molecular Formular: C9H9F2N
• Molecular Mass: 169.1712664
• Monoisotopic Mass: 169.07030573
• SMILES: c12c(c(cc(c1)F)F)CCCN2
• Canonical SMILES: Fc1cc2NCCCc2c(c1)F
• InChI: InChI=1S/C9H9F2N/c10-6-4-8(11)7-2-1-3-12-9(7)5-6/h4-5,12H,1-3H2
• InChIKey: CVKXXRUGRVDIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-difluoro-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 5,7-difluoro-1,2,3,4-tetrahydroquinoline
• Synonyms: 5,7-difluoro-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD08544276
• PubChem SID: 164312670
• PubChem CID: 16244393

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2121115
• LogD (pH = 7.4): 2.2158372
• Log P: 2.215885
• Molar Refractivity: 44.5952 cm^3
• Polarizability: 15.584176 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.802

Product Information

• Purity: 95%