4-[(cyclopropylamino)methyl]-N-(2,2,2-trifluoroethyl)benzamide hydrochloride

• ChemBase ID: 254870
• Molecular Formular: C13H16ClF3N2O
• Molecular Mass: 308.7271496
• Monoisotopic Mass: 308.09032548
• SMILES: C(CNC(=O)c1ccc(CNC2CC2)cc1)(F)(F)F.Cl
• Canonical SMILES: O=C(c1ccc(cc1)CNC1CC1)NCC(F)(F)F.Cl
• InChI: InChI=1S/C13H15F3N2O.ClH/c14-13(15,16)8-18-12(19)10-3-1-9(2-4-10)7-17-11-5-6-11;/h1-4,11,17H,5-8H2,(H,18,19);1H
• InChIKey: IFCRSDNBOHYJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(cyclopropylamino)methyl]-N-(2,2,2-trifluoroethyl)benzamide hydrochloride
• IUPAC Traditional name: 4-[(cyclopropylamino)methyl]-N-(2,2,2-trifluoroethyl)benzamide hydrochloride
• Synonyms: 4-[(cyclopropylamino)methyl]-N-(2,2,2-trifluoroethyl)benzamide hydrochloride

Database IDs

• MDL Number: MFCD09863409
• PubChem SID: 164310780
• PubChem CID: 42947896

CALCULATED PROPERTIES

• Acid pKa: 14.811642
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0911044
• LogD (pH = 7.4): 0.21505049
• Log P: 2.0265718
• Molar Refractivity: 65.9424 cm^3
• Polarizability: 24.295698 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.871

Product Information

• Purity: 95%