2-[butyl(methyl)amino]-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 274537
• Molecular Formular: C13H16F3NO2
• Molecular Mass: 275.2668496
• Monoisotopic Mass: 275.11331342
• SMILES: c1(c(ccc(C(F)(F)F)c1)N(CCCC)C)C(=O)O
• Canonical SMILES: CCCCN(c1ccc(cc1C(=O)O)C(F)(F)F)C
• InChI: InChI=1S/C13H16F3NO2/c1-3-4-7-17(2)11-6-5-9(13(14,15)16)8-10(11)12(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,18,19)
• InChIKey: CWJYLRNEOCFRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[butyl(methyl)amino]-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-[butyl(methyl)amino]-5-(trifluoromethyl)benzoic acid
• Synonyms: 2-[butyl(methyl)amino]-5-(trifluoromethyl)benzoic acid

Database IDs

• MDL Number: MFCD17114491
• PubChem SID: 164330447
• PubChem CID: 54593228

CALCULATED PROPERTIES

• Acid pKa: 4.525718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8003256
• LogD (pH = 7.4): 1.0539396
• Log P: 3.9406202
• Molar Refractivity: 67.5901 cm^3
• Polarizability: 24.169481 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.939

Product Information

• Purity: 95%