methyl 3-(4-aminophenyl)-5-fluorobenzoate

• ChemBase ID: 290675
• Molecular Formular: C14H12FNO2
• Molecular Mass: 245.2489832
• Monoisotopic Mass: 245.08520685
• SMILES: O=C(c1cc(c2ccc(N)cc2)cc(F)c1)OC
• Canonical SMILES: COC(=O)c1cc(F)cc(c1)c1ccc(cc1)N
• InChI: InChI=1S/C14H12FNO2/c1-18-14(17)11-6-10(7-12(15)8-11)9-2-4-13(16)5-3-9/h2-8H,16H2,1H3
• InChIKey: UHULQFJYWSPSQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-aminophenyl)-5-fluorobenzoate
• IUPAC Traditional name: methyl 3-(4-aminophenyl)-5-fluorobenzoate
• Synonyms: Methyl 4'-amino-5-fluoro-[1,1'-biphenyl]-3-carboxylate

Database IDs

• CAS Number: 1334499-98-7
• PubChem SID: 180676206
• PubChem CID: 54758773

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9319823
• LogD (pH = 7.4): 2.9376514
• Log P: 2.937724
• Molar Refractivity: 68.1363 cm^3
• Polarizability: 26.474712 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%