N-(4-amino-2-chlorophenyl)-2,2,2-trifluoroacetamide

• ChemBase ID: 118357
• Molecular Formular: C8H6ClF3N2O
• Molecular Mass: 238.5942496
• Monoisotopic Mass: 238.01207516
• SMILES: C(C(=O)Nc1c(cc(N)cc1)Cl)(F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)Cl)NC(=O)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3N2O/c9-5-3-4(13)1-2-6(5)14-7(15)8(10,11)12/h1-3H,13H2,(H,14,15)
• InChIKey: ZXCOYCIWERPDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-chlorophenyl)-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-(4-amino-2-chlorophenyl)-2,2,2-trifluoroacetamide
• Synonyms: N-(4-amino-2-chlorophenyl)-2,2,2-trifluoroacetamide

Database IDs

• MDL Number: MFCD11568973
• PubChem SID: 162098664
• PubChem CID: 28867605

CALCULATED PROPERTIES

• Acid pKa: 10.583704
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.117497
• LogD (pH = 7.4): 2.1181219
• Log P: 2.1184034
• Molar Refractivity: 51.4364 cm^3
• Polarizability: 17.850525 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.78876

Product Information

• Purity: 95+%