3-fluoro-N-[(3,4,5-trifluorophenyl)methyl]aniline

• ChemBase ID: 290183
• Molecular Formular: C13H9F4N
• Molecular Mass: 255.2108728
• Monoisotopic Mass: 255.06711217
• SMILES: Fc1c(F)c(F)cc(CNc2cccc(F)c2)c1
• Canonical SMILES: Fc1cccc(c1)NCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C13H9F4N/c14-9-2-1-3-10(6-9)18-7-8-4-11(15)13(17)12(16)5-8/h1-6,18H,7H2
• InChIKey: SMJWCIJUYKXZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-[(3,4,5-trifluorophenyl)methyl]aniline
• IUPAC Traditional name: 3-fluoro-N-[(3,4,5-trifluorophenyl)methyl]aniline
• Synonyms: 3-Fluoro-N-(3,4,5-trifluorobenzyl)aniline

Database IDs

• CAS Number: 637744-49-1
• PubChem SID: 180675714
• PubChem CID: 55147535

CALCULATED PROPERTIES

• Acid pKa: 19.883524
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.739513
• LogD (pH = 7.4): 3.7412822
• Log P: 3.7413049
• Molar Refractivity: 61.73 cm^3
• Polarizability: 21.759739 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%