N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-2-bromobenzamide

• ChemBase ID: 192976
• Molecular Formular: C19H24BrCl3N2O2
• Molecular Mass: 498.66906
• Monoisotopic Mass: 496.00867306
• SMILES: C(=O)(NC(C(Cl)(Cl)Cl)OC[C@H]1[C@@H]2N(CCC1)CCCC2)c1c(Br)cccc1
• Canonical SMILES: O=C(c1ccccc1Br)NC(C(Cl)(Cl)Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H24BrCl3N2O2/c20-15-8-2-1-7-14(15)17(26)24-18(19(21,22)23)27-12-13-6-5-11-25-10-4-3-9-16(13)25/h1-2,7-8,13,16,18H,3-6,9-12H2,(H,24,26)/t13-,16+,18?/m0/s1
• InChIKey: NHOWDDFUHDJVCH-NHSXVPOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-2-bromobenzamide
• IUPAC Traditional name: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-2-bromobenzamide

Database IDs

• PubChem SID: 164248886
• PubChem CID: 6353184

CALCULATED PROPERTIES

• Acid pKa: 13.254724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7839592
• LogD (pH = 7.4): 3.2120366
• Log P: 5.1094704
• Molar Refractivity: 115.374 cm^3
• Polarizability: 44.483772 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds