3-amino-2-fluorobenzaldehyde

• ChemBase ID: 180271
• Molecular Formular: C7H6FNO
• Molecular Mass: 139.1270432
• Monoisotopic Mass: 139.04334204
• SMILES: c1(c(C=O)cccc1N)F
• Canonical SMILES: O=Cc1cccc(c1F)N
• InChI: InChI=1S/C7H6FNO/c8-7-5(4-10)2-1-3-6(7)9/h1-4H,9H2
• InChIKey: IQICCYBHVPARCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-fluorobenzaldehyde
• IUPAC Traditional name: 3-amino-2-fluorobenzaldehyde
• Synonyms: 2-fluoro-3-aminobenzaldehyde

Database IDs

• PubChem SID: 164236181
• PubChem CID: 55282197

CALCULATED PROPERTIES

• Acid pKa: 18.371418
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99946827
• LogD (pH = 7.4): 0.99952346
• Log P: 0.9995241
• Molar Refractivity: 37.5588 cm^3
• Polarizability: 13.07079 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true