6,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine

• ChemBase ID: 808696
• Molecular Formular: C9H9F2NO
• Molecular Mass: 185.1706664
• Monoisotopic Mass: 185.06522035
• SMILES: NC1CCOc2c(cc(cc12)F)F
• Canonical SMILES: Fc1cc2C(N)CCOc2c(c1)F
• InChI: InChI=1S/C9H9F2NO/c10-5-3-6-8(12)1-2-13-9(6)7(11)4-5/h3-4,8H,1-2,12H2
• InChIKey: ZKIGFYDHFRNAMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: 6,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine
• Synonyms: 6,8-DIFLUORO-CHROMAN-4-YLAMINE

Database IDs

• CAS Number: 886762-80-7

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.692072
• LogD (pH = 7.4): -0.29240713
• Log P: 1.1749487
• Molar Refractivity: 43.994 cm^3
• Polarizability: 16.748758 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Product Information

• Purity: 98%