methyl 4-(4-aminophenyl)-2-fluorobenzoate

• ChemBase ID: 290676
• Molecular Formular: C14H12FNO2
• Molecular Mass: 245.2489832
• Monoisotopic Mass: 245.08520685
• SMILES: O=C(c1ccc(c2ccc(N)cc2)cc1F)OC
• Canonical SMILES: COC(=O)c1ccc(cc1F)c1ccc(cc1)N
• InChI: InChI=1S/C14H12FNO2/c1-18-14(17)12-7-4-10(8-13(12)15)9-2-5-11(16)6-3-9/h2-8H,16H2,1H3
• InChIKey: XQXNCOKBZNIVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-aminophenyl)-2-fluorobenzoate
• IUPAC Traditional name: methyl 4-(4-aminophenyl)-2-fluorobenzoate
• Synonyms: Methyl 4'-amino-3-fluoro-[1,1'-biphenyl]-4-carboxylate

Database IDs

• CAS Number: 1334500-05-8
• PubChem SID: 180676207
• PubChem CID: 54758772

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9325535
• LogD (pH = 7.4): 2.9376585
• Log P: 2.937724
• Molar Refractivity: 68.1363 cm^3
• Polarizability: 26.476326 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%