N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(furan-2-ylmethyl)amino]acetamide hydrochloride

• ChemBase ID: 233961
• Molecular Formular: C14H13Cl2F3N2O2
• Molecular Mass: 369.1664296
• Monoisotopic Mass: 368.03061769
• SMILES: c1(C(F)(F)F)c(ccc(c1)NC(=O)CNCc1occc1)Cl.Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)CNCc1ccco1.Cl
• InChI: InChI=1S/C14H12ClF3N2O2.ClH/c15-12-4-3-9(6-11(12)14(16,17)18)20-13(21)8-19-7-10-2-1-5-22-10;/h1-6,19H,7-8H2,(H,20,21);1H
• InChIKey: OPKNFQPPTCHLAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(furan-2-ylmethyl)amino]acetamide hydrochloride
• IUPAC Traditional name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(furan-2-ylmethyl)amino]acetamide hydrochloride
• Synonyms: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2-furylmethyl)amino]acetamide hydrochloride

Database IDs

• MDL Number: MFCD07286914
• PubChem SID: 164289871
• PubChem CID: 18778098

CALCULATED PROPERTIES

• Acid pKa: 13.281448
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5084552
• LogD (pH = 7.4): 2.8487937
• Log P: 2.9860196
• Molar Refractivity: 76.8373 cm^3
• Polarizability: 28.170809 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -°C
• Hydrophobicity(logP): 3.585

Product Information

• Purity: 95%
• Salt Data: HCl