tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C17H22BrF3N2O4 — CID 172820639

About tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 172820639) has the molecular formula C17H22BrF3N2O4 and a molecular weight of 455.27 g/mol. Its IUPAC name is tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 172820639
• Molecular Formula: C17H22BrF3N2O4
• Molecular Weight: 455.27 g/mol
• Exact Mass: 454.07
• IUPAC Name: tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: Cc1nc(Br)c(C(F)(F)F)cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22BrF3N2O4/c1-9-11(8-10(12(18)22-9)17(19,20)21)23(13(24)26-15(2,3)4)14(25)27-16(5,6)7/h8H,1-7H3
• InChIKey: UEGAOGVZLQVQHH-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 68.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.27
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 172820639) is tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1nc(Br)c(C(F)(F)F)cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is UEGAOGVZLQVQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrF3N2O4/c1-9-11(8-10(12(18)22-9)17(19,20)21)23(13(24)26-15(2,3)4)14(25)27-16(5,6)7/h8H,1-7H3.

What are the key properties of tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 455.27 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 172820639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).