2-(2-fluorobenzoyl)-3-methoxyaniline

• ChemBase ID: 50358
• Molecular Formular: C14H12FNO2
• Molecular Mass: 245.2489832
• Monoisotopic Mass: 245.08520685
• SMILES: C(=O)(c1c(N)cccc1OC)c1c(F)cccc1
• Canonical SMILES: COc1cccc(c1C(=O)c1ccccc1F)N
• InChI: InChI=1S/C14H12FNO2/c1-18-12-8-4-7-11(16)13(12)14(17)9-5-2-3-6-10(9)15/h2-8H,16H2,1H3
• InChIKey: LFUYWJFUAGHFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorobenzoyl)-3-methoxyaniline
• IUPAC Traditional name: 2-(2-fluorobenzoyl)-3-methoxyaniline
• Synonyms: (2-Amino-6-methoxyphenyl)(2-fluorophenyl)methanone

Database IDs

• MDL Number: MFCD13562949
• PubChem SID: 162055121
• PubChem CID: 56832284

CALCULATED PROPERTIES

• Acid pKa: 19.846472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2385435
• LogD (pH = 7.4): 3.2387016
• Log P: 3.2387035
• Molar Refractivity: 68.0135 cm^3
• Polarizability: 25.297832 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false