4-chloro-N-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)butanamide

• ChemBase ID: 100005
• Molecular Formular: C16H13Cl2F3N2O2
• Molecular Mass: 393.1878296
• Monoisotopic Mass: 392.03061769
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)Oc1ccc(cc1)NC(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H13Cl2F3N2O2/c17-7-1-2-14(24)23-11-3-5-12(6-4-11)25-15-13(18)8-10(9-22-15)16(19,20)21/h3-6,8-9H,1-2,7H2,(H,23,24)
• InChIKey: MBPREUYVDYBMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)butanamide
• IUPAC Traditional name: 4-chloro-N-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)butanamide
• Synonyms: 2-[4-(Chlorobutyrylamino)phenoxy]-3-chloro-5-(trifluoromethyl)pyridine 97%

Database IDs

• MDL Number: MFCD00664603
• PubChem SID: 162087363
• PubChem CID: 2773490

CALCULATED PROPERTIES

• Acid pKa: 14.543452
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6329393
• LogD (pH = 7.4): 4.6329393
• Log P: 4.6329393
• Molar Refractivity: 90.3045 cm^3
• Polarizability: 33.349598 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154°C

Safety Information

• Storage Warning: Irritant