(6-fluoro-3,4-dihydro-2H-1-benzopyran-3-yl)methanamine

• ChemBase ID: 802949
• Molecular Formular: C10H12FNO
• Molecular Mass: 181.2067832
• Monoisotopic Mass: 181.09029223
• SMILES: C(N)C1Cc2c(ccc(c2)F)OC1
• Canonical SMILES: NCC1Cc2cc(F)ccc2OC1
• InChI: InChI=1S/C10H12FNO/c11-9-1-2-10-8(4-9)3-7(5-12)6-13-10/h1-2,4,7H,3,5-6,12H2
• InChIKey: ZYOVOLVNERRAJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-fluoro-3,4-dihydro-2H-1-benzopyran-3-yl)methanamine
• IUPAC Traditional name: (6-fluoro-3,4-dihydro-2H-1-benzopyran-3-yl)methanamine
• Synonyms: (6-FLUORO-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-YL)METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7041187
• LogD (pH = 7.4): -0.9982773
• Log P: 1.3057028
• Molar Refractivity: 48.6072 cm^3
• Polarizability: 18.75347 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%