2,2,2-trifluoroethyl N-(1-tert-butyl-4-cyano-1H-pyrrol-2-yl)carbamate

• ChemBase ID: 267216
• Molecular Formular: C12H14F3N3O2
• Molecular Mass: 289.2536696
• Monoisotopic Mass: 289.10381136
• SMILES: c1(n(cc(c1)C#N)C(C)(C)C)NC(=O)OCC(F)(F)F
• Canonical SMILES: N#Cc1cc(n(c1)C(C)(C)C)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C12H14F3N3O2/c1-11(2,3)18-6-8(5-16)4-9(18)17-10(19)20-7-12(13,14)15/h4,6H,7H2,1-3H3,(H,17,19)
• InChIKey: MTYWJIOBYGTZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(1-tert-butyl-4-cyano-1H-pyrrol-2-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(1-tert-butyl-4-cyanopyrrol-2-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(1-tert-butyl-4-cyano-1H-pyrrol-2-yl)carbamate

Database IDs

• MDL Number: MFCD16547544
• PubChem SID: 164323126
• PubChem CID: 47002962

CALCULATED PROPERTIES

• Acid pKa: 14.25653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0882506
• LogD (pH = 7.4): 3.0882506
• Log P: 3.0882506
• Molar Refractivity: 66.4307 cm^3
• Polarizability: 24.061733 Å^3
• Polar Surface Area: 67.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.751

Product Information

• Purity: 95%