tert-butyl N-{[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl}carbamate

• ChemBase ID: 54555
• Molecular Formular: C14H16F3N3O2
• Molecular Mass: 315.2909496
• Monoisotopic Mass: 315.11946143
• SMILES: c1(cnc2c(c1CNC(=O)OC(C)(C)C)cc[nH]2)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NCc1c2cc[nH]c2ncc1C(F)(F)F
• InChI: InChI=1S/C14H16F3N3O2/c1-13(2,3)22-12(21)20-6-9-8-4-5-18-11(8)19-7-10(9)14(15,16)17/h4-5,7H,6H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: NKUMBOLAZOLBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl}carbamate
• Synonyms: tert-Butyl ((5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl)carbamate; tert-Butyl ((5-(trifluoromethyl)-1H-pyrrolo[2,3-b] pyridin-4-yl)methyl)carbamate; tert-Butyl ((5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl)carbamate

Database IDs

• MDL Number: MFCD18374149
• PubChem SID: 162059318
• PubChem CID: 50986492

CALCULATED PROPERTIES

• Acid pKa: 12.837952
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7157562
• LogD (pH = 7.4): 2.7174883
• Log P: 2.7175117
• Molar Refractivity: 74.2603 cm^3
• Polarizability: 28.07826 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C14H16F3N3O2

DETAILS

Sigma Aldrich - ADE001115

Other Notes
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