N-benzyl-2,3-difluoro-4-(trifluoromethyl)aniline

• ChemBase ID: 94668
• Molecular Formular: C14H10F5N
• Molecular Mass: 287.227916
• Monoisotopic Mass: 287.07334043
• SMILES: Fc1c(c(ccc1C(F)(F)F)NCc1ccccc1)F
• Canonical SMILES: Fc1c(NCc2ccccc2)ccc(c1F)C(F)(F)F
• InChI: InChI=1S/C14H10F5N/c15-12-10(14(17,18)19)6-7-11(13(12)16)20-8-9-4-2-1-3-5-9/h1-7,20H,8H2
• InChIKey: KOUXEXPIVJUPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2,3-difluoro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: N-benzyl-2,3-difluoro-4-(trifluoromethyl)aniline
• Synonyms: N-Benzyl-2,3-difluoro-4-(trifluoromethyl)aniline 98%

Database IDs

• MDL Number: MFCD04972668
• PubChem SID: 162081322
• PubChem CID: 40427082

CALCULATED PROPERTIES

• Acid pKa: 15.019477
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3337
• LogD (pH = 7.4): 4.333749
• Log P: 4.3337493
• Molar Refractivity: 67.2709 cm^3
• Polarizability: 23.495293 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant