5,7-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine

• ChemBase ID: 287884
• Molecular Formular: C9H9F2NO
• Molecular Mass: 185.1706664
• Monoisotopic Mass: 185.06522035
• SMILES: NC1CCOc2c1c(F)cc(F)c2
• Canonical SMILES: Fc1cc2OCCC(c2c(c1)F)N
• InChI: InChI=1S/C9H9F2NO/c10-5-3-6(11)9-7(12)1-2-13-8(9)4-5/h3-4,7H,1-2,12H2
• InChIKey: ZJGYMNXLPZADME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: 5,7-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine
• Synonyms: 5,7-Difluorochroman-4-amine

Database IDs

• CAS Number: 886762-87-4
• MDL Number: MFCD07374048
• PubChem SID: 180673415
• PubChem CID: 46835422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6177814
• LogD (pH = 7.4): -0.1043452
• Log P: 1.1749487
• Molar Refractivity: 43.994 cm^3
• Polarizability: 16.748497 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%