N-(3-chloropropyl)-2,2,2-trifluoroacetamide

• ChemBase ID: 238921
• Molecular Formular: C5H7ClF3NO
• Molecular Mass: 189.5633896
• Monoisotopic Mass: 189.01682619
• SMILES: C(C(=O)NCCCCl)(F)(F)F
• Canonical SMILES: ClCCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C5H7ClF3NO/c6-2-1-3-10-4(11)5(7,8)9/h1-3H2,(H,10,11)
• InChIKey: PRABUCUNDPBFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloropropyl)-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-(3-chloropropyl)-2,2,2-trifluoroacetamide
• Synonyms: N-(3-chloropropyl)-2,2,2-trifluoroacetamide

Database IDs

• MDL Number: MFCD08714917
• PubChem SID: 164294831
• PubChem CID: 17164426

CALCULATED PROPERTIES

• Acid pKa: 5.323365
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.720558
• LogD (pH = 7.4): 0.13439983
• Log P: 1.050166
• Molar Refractivity: 34.5815 cm^3
• Polarizability: 12.791169 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.952

Product Information

• Purity: 95%