6-amino-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase ID: 124493
• Molecular Formular: C10H6F3NO2
• Molecular Mass: 229.1553496
• Monoisotopic Mass: 229.0350631
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)N)C(F)(F)F
• Canonical SMILES: Nc1ccc2c(c1)c(=O)cc(o2)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)9-4-7(15)6-3-5(14)1-2-8(6)16-9/h1-4H,14H2
• InChIKey: KQYWQJHGWUXEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC Traditional name: 6-amino-2-(trifluoromethyl)chromen-4-one
• Synonyms: 6-amino-2-(trifluoromethyl)-4H-chromen-4-one

Database IDs

• CAS Number: 383371-02-6
• MDL Number: MFCD02626226
• PubChem SID: 162218846
• PubChem CID: 762929

CALCULATED PROPERTIES

• Acid pKa: 8.832416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6381721
• LogD (pH = 7.4): 1.6343814
• Log P: 1.6409156
• Molar Refractivity: 52.5091 cm^3
• Polarizability: 18.063025 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true