4-(aminomethyl)-2-fluoro-6-iodoaniline

• ChemBase ID: 814606
• Molecular Formular: C7H8FIN2
• Molecular Mass: 266.0546932
• Monoisotopic Mass: 265.97162449
• SMILES: Nc1c(cc(cc1I)CN)F
• Canonical SMILES: NCc1cc(F)c(c(c1)I)N
• InChI: InChI=1S/C7H8FIN2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2H,3,10-11H2
• InChIKey: JBLMBXFHLAGSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-2-fluoro-6-iodoaniline
• IUPAC Traditional name: 4-(aminomethyl)-2-fluoro-6-iodoaniline
• Synonyms: 4-(aminomethyl)-2-fluoro-6-iodoaniline

Database IDs

• CAS Number: 911124-04-4

CALCULATED PROPERTIES

• Acid pKa: 16.900904
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6320657
• LogD (pH = 7.4): -0.59424883
• Log P: 1.3417348
• Molar Refractivity: 52.8107 cm^3
• Polarizability: 19.805738 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%