N-(2,5-dichlorophenyl)-4-(trifluoromethyl)benzamide

• ChemBase ID: 299530
• Molecular Formular: C14H8Cl2F3NO
• Molecular Mass: 334.1206296
• Monoisotopic Mass: 332.9935039
• SMILES: c1cc(ccc1C(=O)Nc1cc(ccc1Cl)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)c1ccc(cc1)C(F)(F)F)Cl
• InChI: InChI=1S/C14H8Cl2F3NO/c15-10-5-6-11(16)12(7-10)20-13(21)8-1-3-9(4-2-8)14(17,18)19/h1-7H,(H,20,21)
• InChIKey: ZHZFOEGVHLYXJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dichlorophenyl)-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(2,5-dichlorophenyl)-4-(trifluoromethyl)benzamide
• Synonyms: N-(2,5-Dichlorophenyl)-4-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD04151183
• PubChem SID: 180685061
• PubChem CID: 836749

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.151068
• LogD (pH = 7.4): 5.151062
• Log P: 5.1510687
• Molar Refractivity: 77.1748 cm^3
• Polarizability: 27.923582 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 12.197428

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%