8-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-4-amine

• ChemBase ID: 287886
• Molecular Formular: C10H10F3NO
• Molecular Mass: 217.1877096
• Monoisotopic Mass: 217.07144861
• SMILES: NC1CCOc2c1cccc2C(F)(F)F
• Canonical SMILES: NC1CCOc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C10H10F3NO/c11-10(12,13)7-3-1-2-6-8(14)4-5-15-9(6)7/h1-3,8H,4-5,14H2
• InChIKey: SZKIIVYBHMLAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: 8-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-4-amine
• Synonyms: 8-(Trifluoromethyl)chroman-4-amine

Database IDs

• CAS Number: 890839-70-0
• MDL Number: MFCD09026487
• PubChem SID: 180673417
• PubChem CID: 16244411

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1530247
• LogD (pH = 7.4): 0.11517308
• Log P: 1.7673934
• Molar Refractivity: 49.5349 cm^3
• Polarizability: 18.466291 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%