(4R)-6,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

• ChemBase ID: 814650
• Molecular Formular: C9H10ClF2NO
• Molecular Mass: 221.6316064
• Monoisotopic Mass: 221.04189807
• SMILES: Cl.C1COc2c(cc(cc2[C@@H]1N)F)F
• Canonical SMILES: Fc1cc2[C@H](N)CCOc2c(c1)F.Cl
• InChI: InChI=1S/C9H9F2NO.ClH/c10-5-3-6-8(12)1-2-13-9(6)7(11)4-5;/h3-4,8H,1-2,12H2;1H/t8-;/m1./s1
• InChIKey: CRNZONGLYNSZNW-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-6,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• IUPAC Traditional name: (4R)-6,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• Synonyms: (R)-6,8-difluorochroman-4-amine hydrochloride

Database IDs

• CAS Number: 911826-06-7

CALCULATED PROPERTIES

• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• 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

PROPERTIES

Product Information

• Purity: 98%