7,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine

• ChemBase ID: 287883
• Molecular Formular: C9H9F2NO
• Molecular Mass: 185.1706664
• Monoisotopic Mass: 185.06522035
• SMILES: NC1CCOc2c1ccc(F)c2F
• Canonical SMILES: NC1CCOc2c1ccc(c2F)F
• InChI: InChI=1S/C9H9F2NO/c10-6-2-1-5-7(12)3-4-13-9(5)8(6)11/h1-2,7H,3-4,12H2
• InChIKey: RWFFMOBPPRECAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: 7,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine
• Synonyms: 7,8-Difluorochroman-4-amine

Database IDs

• CAS Number: 886762-83-0
• MDL Number: MFCD07374042
• PubChem SID: 180673414
• PubChem CID: 46835423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7244737
• LogD (pH = 7.4): -0.39722708
• Log P: 1.1749487
• Molar Refractivity: 43.994 cm^3
• Polarizability: 16.74693 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%