methyl 8-{methyl[4-(trifluoromethoxy)phenyl]carbamoyl}octanoate

• ChemBase ID: 96563
• Molecular Formular: C18H24F3NO4
• Molecular Mass: 375.3826696
• Monoisotopic Mass: 375.16574291
• SMILES: N(c1ccc(cc1)OC(F)(F)F)(C(=O)CCCCCCCC(=O)OC)C
• Canonical SMILES: COC(=O)CCCCCCCC(=O)N(c1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C18H24F3NO4/c1-22(14-10-12-15(13-11-14)26-18(19,20)21)16(23)8-6-4-3-5-7-9-17(24)25-2/h10-13H,3-9H2,1-2H3
• InChIKey: HIVBSJSFXXALFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-{methyl[4-(trifluoromethoxy)phenyl]carbamoyl}octanoate
• IUPAC Traditional name: methyl 8-{methyl[4-(trifluoromethoxy)phenyl]carbamoyl}octanoate
• Synonyms: methyl 9-[methyl-4-(trifluoromethoxy)anilino]-9-oxononanoate

Database IDs

• MDL Number: MFCD01571114
• PubChem SID: 162083212
• PubChem CID: 2781721

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6997337
• LogD (pH = 7.4): 4.6997337
• Log P: 4.6997337
• Molar Refractivity: 85.7746 cm^3
• Polarizability: 34.403545 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true