N-(adamantan-1-yl)-2-chloro-N-[(4-fluorophenyl)methyl]acetamide

• ChemBase ID: 237726
• Molecular Formular: C19H23ClFNO
• Molecular Mass: 335.8434232
• Monoisotopic Mass: 335.14522026
• SMILES: C12(N(C(=O)CCl)Cc3ccc(F)cc3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: ClCC(=O)N(C12CC3CC(C2)CC(C1)C3)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H23ClFNO/c20-11-18(23)22(12-13-1-3-17(21)4-2-13)19-8-14-5-15(9-19)7-16(6-14)10-19/h1-4,14-16H,5-12H2
• InChIKey: JMFUCWQPDQMNHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-2-chloro-N-[(4-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: N-(adamantan-1-yl)-2-chloro-N-[(4-fluorophenyl)methyl]acetamide
• Synonyms: N-1-adamantyl-2-chloro-N-(4-fluorobenzyl)acetamide

Database IDs

• MDL Number: MFCD06350979
• PubChem SID: 164293636
• PubChem CID: 3817448

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9129891
• LogD (pH = 7.4): 3.9129891
• Log P: 3.9129891
• Molar Refractivity: 89.4583 cm^3
• Polarizability: 34.781113 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 4.381

Product Information

• Purity: 95%