tert-butyl N-[2-formyl-4-(trifluoromethoxy)phenyl]carbamate

• ChemBase ID: 99760
• Molecular Formular: C13H14F3NO4
• Molecular Mass: 305.2497696
• Monoisotopic Mass: 305.08749259
• SMILES: O=Cc1c(ccc(c1)OC(F)(F)F)NC(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1cc(ccc1NC(=O)OC(C)(C)C)OC(F)(F)F
• InChI: InChI=1S/C13H14F3NO4/c1-12(2,3)21-11(19)17-10-5-4-9(6-8(10)7-18)20-13(14,15)16/h4-7H,1-3H3,(H,17,19)
• InChIKey: WMUUAEMQZAOMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-formyl-4-(trifluoromethoxy)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-formyl-4-(trifluoromethoxy)phenyl]carbamate
• Synonyms: tert-Butyl [2-formyl-4-(trifluoromethoxy)phenyl]carbamate; 2-Amino-5-(trifluoromethoxy)benzaldehyde, N-BOC protected 94%

Database IDs

• MDL Number: MFCD08669635
• PubChem SID: 162086009
• PubChem CID: 11426702

CALCULATED PROPERTIES

• Acid pKa: 12.471186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.027821
• LogD (pH = 7.4): 4.0278172
• Log P: 4.027821
• Molar Refractivity: 66.0045 cm^3
• Polarizability: 25.353638 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-105°C

Safety Information

• Storage Warning: Harmful/Store under Argon