2-chloro-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase ID: 245674
• Molecular Formular: C9H9ClF3NO2
• Molecular Mass: 255.6214696
• Monoisotopic Mass: 255.02739087
• SMILES: N(C(=O)CCl)(CC(F)(F)F)Cc1occc1
• Canonical SMILES: ClCC(=O)N(CC(F)(F)F)Cc1ccco1
• InChI: InChI=1S/C9H9ClF3NO2/c10-4-8(15)14(6-9(11,12)13)5-7-2-1-3-16-7/h1-3H,4-6H2
• InChIKey: KDQRVVWZCXJTOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide
• Synonyms: 2-chloro-N-(2-furylmethyl)-N-(2,2,2-trifluoroethyl)acetamide

Database IDs

• MDL Number: MFCD06655313
• PubChem SID: 164301584
• PubChem CID: 2545748

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6942236
• LogD (pH = 7.4): 1.6942236
• Log P: 1.6942236
• Molar Refractivity: 51.4661 cm^3
• Polarizability: 19.132505 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.043

Product Information

• Purity: 95%