N-{6-[bis(4-methoxyphenyl)(phenyl)methoxy]hexyl}-2,2,2-trifluoroacetamide

• ChemBase ID: 162363
• Molecular Formular: C29H32F3NO4
• Molecular Mass: 515.5638896
• Monoisotopic Mass: 515.22834317
• SMILES: O(CCCCCCNC(=O)C(F)(F)F)C(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OCCCCCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C29H32F3NO4/c1-35-25-16-12-23(13-17-25)28(22-10-6-5-7-11-22,24-14-18-26(36-2)19-15-24)37-21-9-4-3-8-20-33-27(34)29(30,31)32/h5-7,10-19H,3-4,8-9,20-21H2,1-2H3,(H,33,34)
• InChIKey: LQCWHEZJZDDJHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{6-[bis(4-methoxyphenyl)(phenyl)methoxy]hexyl}-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-{6-[bis(4-methoxyphenyl)(phenyl)methoxy]hexyl}-2,2,2-trifluoroacetamide
• Synonyms: N-[6-[Bis(4-methoxyphenyl)phenylmethoxy]hexyl]-2,2,2-trifluoro-acetamide

Database IDs

• CAS Number: 178261-42-2
• PubChem SID: 162256498
• PubChem CID: 71314095

CALCULATED PROPERTIES

• Acid pKa: 6.4872413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.5493155
• LogD (pH = 7.4): 5.9101653
• Log P: 6.5868134
• Molar Refractivity: 138.1049 cm^3
• Polarizability: 52.141083 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - B490080

Used in the preparation of solid support reagents useful in the synthesis of polynucleotides.