2-(ethylamino)-5-fluorobenzoic acid

• ChemBase ID: 276573
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: c1(C(=O)O)c(ccc(c1)F)NCC
• Canonical SMILES: CCNc1ccc(cc1C(=O)O)F
• InChI: InChI=1S/C9H10FNO2/c1-2-11-8-4-3-6(10)5-7(8)9(12)13/h3-5,11H,2H2,1H3,(H,12,13)
• InChIKey: DCORZPHYKLTCNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-5-fluorobenzoic acid
• IUPAC Traditional name: 2-(ethylamino)-5-fluorobenzoic acid
• Synonyms: 2-(ethylamino)-5-fluorobenzoic acid

Database IDs

• MDL Number: MFCD18860370
• PubChem SID: 164332483
• PubChem CID: 54594243

CALCULATED PROPERTIES

• Acid pKa: 1.9481016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9663831
• LogD (pH = 7.4): -0.71563435
• Log P: 1.6863471
• Molar Refractivity: 48.473 cm^3
• Polarizability: 17.215425 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.167

Product Information

• Purity: 95%