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

• ChemBase ID: 293387
• Molecular Formular: C9H10FNO
• Molecular Mass: 167.1802032
• Monoisotopic Mass: 167.07464217
• SMILES: NC1CCOc2c1cc(F)cc2
• Canonical SMILES: Fc1ccc2c(c1)C(N)CCO2
• InChI: InChI=1S/C9H10FNO/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5,8H,3-4,11H2
• InChIKey: WVQYSVLMDHXHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 191609-45-7; 238764-22-2
• MDL Number: MFCD07371532
• PubChem SID: 180678918
• PubChem CID: 16244413

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8734643
• LogD (pH = 7.4): -0.56271315
• Log P: 1.0322468
• Molar Refractivity: 43.7776 cm^3
• Polarizability: 16.98914 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%