N-(3,5-dichloropyridin-4-yl)-3,4-bis(difluoromethoxy)benzamide

• ChemBase ID: 162270
• Molecular Formular: C14H8Cl2F4N2O3
• Molecular Mass: 399.1245328
• Monoisotopic Mass: 397.98481037
• SMILES: c1(c(cc(cc1)C(=O)Nc1c(cncc1Cl)Cl)OC(F)F)OC(F)F
• Canonical SMILES: FC(Oc1cc(ccc1OC(F)F)C(=O)Nc1c(Cl)cncc1Cl)F
• InChI: InChI=1S/C14H8Cl2F4N2O3/c15-7-4-21-5-8(16)11(7)22-12(23)6-1-2-9(24-13(17)18)10(3-6)25-14(19)20/h1-5,13-14H,(H,21,22,23)
• InChIKey: OIYBMFARPXRQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dichloropyridin-4-yl)-3,4-bis(difluoromethoxy)benzamide
• IUPAC Traditional name: N-(3,5-dichloropyridin-4-yl)-3,4-bis(difluoromethoxy)benzamide
• Synonyms: N-(3,5-Dichloro-4-pyridinyl)-3,4-bis(difluoromethoxy)benzamide; 3,4-Bis(difluoromethoxy) Roflumilast

Database IDs

• CAS Number: 162401-30-1
• PubChem SID: 162256405
• PubChem CID: 19705425

CALCULATED PROPERTIES

• Acid pKa: 8.159309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.592445
• LogD (pH = 7.4): 4.5277143
• Log P: 4.5937214
• Molar Refractivity: 81.9884 cm^3
• Polarizability: 30.428741 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B426280

3,4-Bis(difluoromethoxy) Roflumilast is an impurity of the antiasthmatic drug Roflumilast (R639700).