3-(aminomethyl)-2,4-difluoroaniline

• ChemBase ID: 804715
• Molecular Formular: C7H8F2N2
• Molecular Mass: 158.1486264
• Monoisotopic Mass: 158.06555471
• SMILES: Nc1c(c(c(cc1)F)CN)F
• Canonical SMILES: NCc1c(F)ccc(c1F)N
• InChI: InChI=1S/C7H8F2N2/c8-5-1-2-6(11)7(9)4(5)3-10/h1-2H,3,10-11H2
• InChIKey: YIVPGJSNLQYQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-2,4-difluoroaniline
• IUPAC Traditional name: 3-(aminomethyl)-2,4-difluoroaniline
• Synonyms: 3-(AMINOMETHYL)-2,4-DIFLUOROANILINE

Database IDs

• CAS Number: 683744-94-7

CALCULATED PROPERTIES

• Acid pKa: 19.224638
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2454872
• LogD (pH = 7.4): -0.7420392
• Log P: 0.55549216
• Molar Refractivity: 39.6646 cm^3
• Polarizability: 14.246695 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%