N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine;(4-fluorophenyl)boronic acid;1,1,1-trifluoro-N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine

C30H30BBrF8N4O2 — CID 158742860

About N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine;(4-fluorophenyl)boronic acid;1,1,1-trifluoro-N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine

N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine;(4-fluorophenyl)boronic acid;1,1,1-trifluoro-N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine (PubChem CID 158742860) has the molecular formula C30H30BBrF8N4O2 and a molecular weight of 721.30 g/mol. Its IUPAC name is N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine;(4-fluorophenyl)boronic acid;1,1,1-trifluoro-N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine.

Molecular Properties

• Compound Name: N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine;(4-fluorophenyl)boronic acid;1,1,1-trifluoro-N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine
• PubChem CID: 158742860
• Molecular Formula: C30H30BBrF8N4O2
• Molecular Weight: 721.30 g/mol
• Exact Mass: 720.15
• IUPAC Name: N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine;(4-fluorophenyl)boronic acid;1,1,1-trifluoro-N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine
• SMILES: CC(NCc1ccnc(-c2ccc(F)cc2)c1)C(F)(F)F.CC(NCc1ccnc(Br)c1)C(F)(F)F.OB(O)c1ccc(F)cc1
• InChI: InChI=1S/C15H14F4N2.C9H10BrF3N2.C6H6BFO2/c1-10(15(17,18)19)21-9-11-6-7-20-14(8-11)12-2-4-13(16)5-3-12;1-6(9(11,12)13)15-5-7-2-3-14-8(10)4-7;8-6-3-1-5(2-4-6)7(9)10/h2-8,10,21H,9H2,1H3;2-4,6,15H,5H2,1H3;1-4,9-10H
• InChIKey: IMNBHGPECKXLNK-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 90.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.30
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine;(4-fluorophenyl)boronic acid;1,1,1-trifluoro-N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine?

The IUPAC name of N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine;(4-fluorophenyl)boronic acid;1,1,1-trifluoro-N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine (CID 158742860) is N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine;(4-fluorophenyl)boronic acid;1,1,1-trifluoro-N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine.

What is the SMILES notation for N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine;(4-fluorophenyl)boronic acid;1,1,1-trifluoro-N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine?

The canonical SMILES for N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine;(4-fluorophenyl)boronic acid;1,1,1-trifluoro-N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine is CC(NCc1ccnc(-c2ccc(F)cc2)c1)C(F)(F)F.CC(NCc1ccnc(Br)c1)C(F)(F)F.OB(O)c1ccc(F)cc1.

What is the InChIKey of N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine;(4-fluorophenyl)boronic acid;1,1,1-trifluoro-N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine?

The InChIKey is IMNBHGPECKXLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N2.C9H10BrF3N2.C6H6BFO2/c1-10(15(17,18)19)21-9-11-6-7-20-14(8-11)12-2-4-13(16)5-3-12;1-6(9(11,12)13)15-5-7-2-3-14-8(10)4-7;8-6-3-1-5(2-4-6)7(9)10/h2-8,10,21H,9H2,1H3;2-4,6,15H,5H2,1H3;1-4,9-10H.

What are the key properties of N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine;(4-fluorophenyl)boronic acid;1,1,1-trifluoro-N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine?

N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine;(4-fluorophenyl)boronic acid;1,1,1-trifluoro-N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine has a molecular weight of 721.30 g/mol, XLogP of 6.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine;(4-fluorophenyl)boronic acid;1,1,1-trifluoro-N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine is sourced from PubChem (CID 158742860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).