2-{[(tert-butoxy)carbonyl]amino}-4-(trifluoromethyl)benzoic acid

• ChemBase ID: 802764
• Molecular Formular: C13H14F3NO4
• Molecular Mass: 305.2497696
• Monoisotopic Mass: 305.08749259
• SMILES: c1(C(=O)O)c(cc(cc1)C(F)(F)F)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(ccc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO4/c1-12(2,3)21-11(20)17-9-6-7(13(14,15)16)4-5-8(9)10(18)19/h4-6H,1-3H3,(H,17,20)(H,18,19)
• InChIKey: LAXIZJYUJKOGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-(trifluoromethyl)benzoic acid
• Synonyms: 2-(TERT-BUTOXYCARBONYLAMINO)-4-(TRIFLUOROMETHYL)BENZOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.177664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1213921
• LogD (pH = 7.4): -0.029652596
• Log P: 3.4196384
• Molar Refractivity: 69.5801 cm^3
• Polarizability: 25.119999 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%