propan-2-yl 5-amino-2-fluorobenzoate

• ChemBase ID: 120855
• Molecular Formular: C10H12FNO2
• Molecular Mass: 197.2061832
• Monoisotopic Mass: 197.08520685
• SMILES: c1(C(=O)OC(C)C)c(ccc(c1)N)F
• Canonical SMILES: CC(OC(=O)c1cc(N)ccc1F)C
• InChI: InChI=1S/C10H12FNO2/c1-6(2)14-10(13)8-5-7(12)3-4-9(8)11/h3-6H,12H2,1-2H3
• InChIKey: TZIUEGRXBDIXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 5-amino-2-fluorobenzoate
• IUPAC Traditional name: isopropyl 5-amino-2-fluorobenzoate
• Synonyms: isopropyl 5-amino-2-fluorobenzoate

Database IDs

• PubChem SID: 162215208
• PubChem CID: 56828579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0633485
• LogD (pH = 7.4): 2.063875
• Log P: 2.0638816
• Molar Refractivity: 52.1675 cm^3
• Polarizability: 19.279362 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true