1-phenyl-3-[2-(tridecafluorohexyl)phenyl]urea

• ChemBase ID: 96130
• Molecular Formular: C19H11F13N2O
• Molecular Mass: 530.2826816
• Monoisotopic Mass: 530.06637984
• SMILES: N(c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Nc1ccccc1
• InChI: InChI=1S/C19H11F13N2O/c20-14(21,15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32)11-8-4-5-9-12(11)34-13(35)33-10-6-2-1-3-7-10/h1-9H,(H2,33,34,35)
• InChIKey: PXRFFHCMLAVCDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-[2-(tridecafluorohexyl)phenyl]urea
• IUPAC Traditional name: 1-phenyl-3-[2-(tridecafluorohexyl)phenyl]urea
• Synonyms: N-phenyl-N'-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]urea

Database IDs

• MDL Number: MFCD00219950
• PubChem SID: 162082779
• PubChem CID: 2781008

CALCULATED PROPERTIES

• Acid pKa: 11.052638
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 7.4997163
• LogD (pH = 7.4): 7.499625
• Log P: 7.499717
• Molar Refractivity: 95.3665 cm^3
• Polarizability: 33.554092 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false