2-chloro-N-[2-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 251583
• Molecular Formular: C13H14ClF3N2O
• Molecular Mass: 306.7112696
• Monoisotopic Mass: 306.07467542
• SMILES: c1(c(N2CCCC2)ccc(C(F)(F)F)c1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1N1CCCC1)C(F)(F)F
• InChI: InChI=1S/C13H14ClF3N2O/c14-8-12(20)18-10-7-9(13(15,16)17)3-4-11(10)19-5-1-2-6-19/h3-4,7H,1-2,5-6,8H2,(H,18,20)
• InChIKey: KZVYGCDAJGPKDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-chloro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD08261047
• PubChem SID: 164307493
• PubChem CID: 9533915

CALCULATED PROPERTIES

• Acid pKa: 12.9394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.137519
• LogD (pH = 7.4): 3.1399574
• Log P: 3.1399899
• Molar Refractivity: 73.6175 cm^3
• Polarizability: 26.054197 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 272°C
• Hydrophobicity(logP): 3.996

Product Information

• Purity: 95%