6-fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-amine

• ChemBase ID: 799103
• Molecular Formular: C11H14FNO
• Molecular Mass: 195.2333632
• Monoisotopic Mass: 195.10594229
• SMILES: C1C(Oc2ccc(cc2C1N)F)(C)C
• Canonical SMILES: Fc1ccc2c(c1)C(N)CC(O2)(C)C
• InChI: InChI=1S/C11H14FNO/c1-11(2)6-9(13)8-5-7(12)3-4-10(8)14-11/h3-5,9H,6,13H2,1-2H3
• InChIKey: LLWCBPNSRBRTGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: 6-fluoro-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-amine
• Synonyms: 6-fluoro-2,2-dimethylchroman-4-amine

Database IDs

• CAS Number: 226922-93-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1712508
• LogD (pH = 7.4): 0.1528498
• Log P: 1.7293985
• Molar Refractivity: 52.8346 cm^3
• Polarizability: 20.660015 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%