tert-butyl N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]carbamate

• ChemBase ID: 45163
• Molecular Formular: C13H12F3IN2O2
• Molecular Mass: 412.1462596
• Monoisotopic Mass: 411.98956029
• SMILES: C(c1c(C#N)cc(c(c1)NC(=O)OC(C)(C)C)I)(F)(F)F
• Canonical SMILES: N#Cc1cc(I)c(cc1C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H12F3IN2O2/c1-12(2,3)21-11(20)19-10-5-8(13(14,15)16)7(6-18)4-9(10)17/h4-5H,1-3H3,(H,19,20)
• InChIKey: OTPKJIQWGFXCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]carbamate
• Synonyms: tert-butyl N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]carbamate; tert-Butyl N-[4-cyano-2-iodo-5-(trifluoromethyl)-phenyl]carbamate

Database IDs

• MDL Number: MFCD12922694
• PubChem SID: 162049926
• PubChem CID: 45588380

CALCULATED PROPERTIES

• Acid pKa: 12.310304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5470963
• LogD (pH = 7.4): 4.547091
• Log P: 4.5470963
• Molar Refractivity: 81.408 cm^3
• Polarizability: 29.947098 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 155 °C; 154-155°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%