(4S)-5,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine

• ChemBase ID: 808705
• Molecular Formular: C9H9F2NO
• Molecular Mass: 185.1706664
• Monoisotopic Mass: 185.06522035
• SMILES: N[C@H]1CCOc2c(ccc(c12)F)F
• Canonical SMILES: N[C@H]1CCOc2c1c(F)ccc2F
• InChI: InChI=1S/C9H9F2NO/c10-5-1-2-6(11)9-8(5)7(12)3-4-13-9/h1-2,7H,3-4,12H2/t7-/m0/s1
• InChIKey: ONHGXVMUVYBWQO-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-5,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: (4S)-5,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine
• Synonyms: (S)-5,8-DIFLUORO-CHROMAN-4-YLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5822474
• LogD (pH = 7.4): -0.030593267
• Log P: 1.1749487
• Molar Refractivity: 43.994 cm^3
• Polarizability: 16.74922 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%