2,2-dichloro-N-(prop-2-en-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 289236
• Molecular Formular: C12H10Cl2F3NO
• Molecular Mass: 312.1151096
• Monoisotopic Mass: 311.00915397
• SMILES: O=C(N(CC=C)c1cccc(C(F)(F)F)c1)C(Cl)Cl
• Canonical SMILES: C=CCN(C(=O)C(Cl)Cl)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H10Cl2F3NO/c1-2-6-18(11(19)10(13)14)9-5-3-4-8(7-9)12(15,16)17/h2-5,7,10H,1,6H2
• InChIKey: WWINJKYFUBEFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-N-(prop-2-en-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2,2-dichloro-N-(prop-2-en-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
• Synonyms: N-Allyl-2,2-dichloro-N-(3-(trifluoromethyl)phenyl)acetamide

Database IDs

• CAS Number: 61219-95-2
• PubChem SID: 180674767
• PubChem CID: 109065

CALCULATED PROPERTIES

• Acid pKa: 13.041475
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.965649
• LogD (pH = 7.4): 3.965648
• Log P: 3.965649
• Molar Refractivity: 69.1491 cm^3
• Polarizability: 25.463428 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%