N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine

C₁₂H₁₆BrF₃N₂ — CID 155579981

About N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine

N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 155579981) has the molecular formula C₁₂H₁₆BrF₃N₂ and a molecular weight of 325.17 g/mol. Its IUPAC name is N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

• Compound Name: N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine
• PubChem CID: 155579981
• Molecular Formula: C₁₂H₁₆BrF₃N₂
• Molecular Weight: 325.17 g/mol
• Exact Mass: 324.04
• IUPAC Name: N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine
• SMILES: CC(C)(C)c1cc(CNCC(F)(F)F)c(Br)cn1
• InChI: InChI=1S/C12H16BrF3N2/c1-11(2,3)10-4-8(9(13)6-18-10)5-17-7-12(14,15)16/h4,6,17H,5,7H2,1-3H3
• InChIKey: PBURIINAKAMNKT-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.17
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine?

The IUPAC name of N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine (CID 155579981) is N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine.

What is the SMILES notation for N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine?

The canonical SMILES for N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine is CC(C)(C)c1cc(CNCC(F)(F)F)c(Br)cn1.

What is the InChIKey of N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine?

The InChIKey is PBURIINAKAMNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2/c1-11(2,3)10-4-8(9(13)6-18-10)5-17-7-12(14,15)16/h4,6,17H,5,7H2,1-3H3.

What are the key properties of N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine?

N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 325.17 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 155579981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155579981 — identifiers, structure, computed properties (public domain)

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