2-chloro-N-(cyclohex-1-en-1-yl)-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 249179
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: N(C(=O)CCl)(C1=CCCCC1)Cc1occc1
• Canonical SMILES: ClCC(=O)N(C1=CCCCC1)Cc1ccco1
• InChI: InChI=1S/C13H16ClNO2/c14-9-13(16)15(10-12-7-4-8-17-12)11-5-2-1-3-6-11/h4-5,7-8H,1-3,6,9-10H2
• InChIKey: CUJHWGHOOWLPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(cyclohex-1-en-1-yl)-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(cyclohex-1-en-1-yl)-N-(furan-2-ylmethyl)acetamide
• Synonyms: 2-chloro-N-cyclohex-1-en-1-yl-N-(2-furylmethyl)acetamide

Database IDs

• MDL Number: MFCD06655628
• PubChem SID: 164305089
• PubChem CID: 4962198

CALCULATED PROPERTIES

• Acid pKa: 19.008371
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2061412
• LogD (pH = 7.4): 2.2061412
• Log P: 2.2061412
• Molar Refractivity: 68.5236 cm^3
• Polarizability: 25.848677 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.602

Product Information

• Purity: 95%