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

• ChemBase ID: 287878
• Molecular Formular: C9H10FNO
• Molecular Mass: 167.1802032
• Monoisotopic Mass: 167.07464217
• SMILES: NC1CCOc2c1cccc2F
• Canonical SMILES: NC1CCOc2c1cccc2F
• InChI: InChI=1S/C9H10FNO/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3,8H,4-5,11H2
• InChIKey: HXACNHXAKSMYNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: 8-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine
• Synonyms: 8-Fluorochroman-4-amine

Database IDs

• CAS Number: 791043-28-2
• MDL Number: MFCD07374033
• PubChem SID: 180673409
• PubChem CID: 16244403

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8795485
• LogD (pH = 7.4): -0.5856825
• Log P: 1.0322468
• Molar Refractivity: 43.7776 cm^3
• Polarizability: 16.989649 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%