N-(2-cyclopropyl-2-hydroxyethyl)-2-(trifluoromethyl)benzamide

• ChemBase ID: 239165
• Molecular Formular: C13H14F3NO2
• Molecular Mass: 273.2509696
• Monoisotopic Mass: 273.09766335
• SMILES: C(c1c(C(=O)NCC(C2CC2)O)cccc1)(F)(F)F
• Canonical SMILES: OC(C1CC1)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H14F3NO2/c14-13(15,16)10-4-2-1-3-9(10)12(19)17-7-11(18)8-5-6-8/h1-4,8,11,18H,5-7H2,(H,17,19)
• InChIKey: UHIHYWKFCKITBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyclopropyl-2-hydroxyethyl)-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(2-cyclopropyl-2-hydroxyethyl)-2-(trifluoromethyl)benzamide
• Synonyms: N-(2-cyclopropyl-2-hydroxyethyl)-2-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD19129747
• PubChem SID: 164295075
• PubChem CID: 55172353

CALCULATED PROPERTIES

• Acid pKa: 14.001982
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0756528
• LogD (pH = 7.4): 2.0756528
• Log P: 2.075653
• Molar Refractivity: 63.9113 cm^3
• Polarizability: 23.46702 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.079

Product Information

• Purity: 95%