N-[(1R,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]formamide

• ChemBase ID: 169381
• Molecular Formular: C17H15Cl2NO
• Molecular Mass: 320.2131
• Monoisotopic Mass: 319.05306947
• SMILES: [C@@H]1(CC[C@H](c2c1cccc2)NC=O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=CN[C@@H]1CC[C@@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H15Cl2NO/c18-15-7-5-11(9-16(15)19)12-6-8-17(20-10-21)14-4-2-1-3-13(12)14/h1-5,7,9-10,12,17H,6,8H2,(H,20,21)/t12-,17-/m1/s1
• InChIKey: QTQHFJQQMCUQEY-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]formamide
• IUPAC Traditional name: N-[(1R,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]formamide
• Synonyms: N-[(1R,4R)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenyl]formamide; (1R,4R)-N-Formyl-N-desmethyl Sertraline

Database IDs

• CAS Number: 674768-11-7
• PubChem SID: 162263513
• PubChem CID: 11652666

CALCULATED PROPERTIES

• Acid pKa: 14.286787
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.486867
• LogD (pH = 7.4): 4.4868674
• Log P: 4.4868674
• Molar Refractivity: 85.9197 cm^3
• Polarizability: 33.286064 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - F700225

Intermediate in the preparation of Sertraline metabolites.