2-{[(tert-butoxy)carbonyl]amino}-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 283271
• Molecular Formular: C13H14F3NO4
• Molecular Mass: 305.2497696
• Monoisotopic Mass: 305.08749259
• SMILES: c1(c(NC(=O)OC(C)(C)C)ccc(C(F)(F)F)c1)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO4/c1-12(2,3)21-11(20)17-9-5-4-7(13(14,15)16)6-8(9)10(18)19/h4-6H,1-3H3,(H,17,20)(H,18,19)
• InChIKey: SFKKGJIKDGSCQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)benzoic acid
• Synonyms: 2-{[(tert-butoxy)carbonyl]amino}-5-(trifluoromethyl)benzoic acid; N-BOC-5-TRIFLUOROMETHYLANTHRANILIC ACID

Database IDs

• CAS Number: 141940-29-6
• MDL Number: MFCD09859761
• PubChem SID: 180668802
• PubChem CID: 15033886

CALCULATED PROPERTIES

• Log P: 3.4196384
• Molar Refractivity: 69.5801 cm^3
• Polarizability: 25.12002 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.0616708
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0135831
• LogD (pH = 7.4): -0.04716002

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 4.607

Product Information

• Purity: 95%; 98%