2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;pyridin-3-ylboronic acid

C28H32BBrF2N4O2 — CID 158462955

About 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;pyridin-3-ylboronic acid

2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;pyridin-3-ylboronic acid (PubChem CID 158462955) has the molecular formula C28H32BBrF2N4O2 and a molecular weight of 585.30 g/mol. Its IUPAC name is 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;pyridin-3-ylboronic acid.

Molecular Properties

• Compound Name: 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;pyridin-3-ylboronic acid
• PubChem CID: 158462955
• Molecular Formula: C28H32BBrF2N4O2
• Molecular Weight: 585.30 g/mol
• Exact Mass: 584.18
• IUPAC Name: 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;pyridin-3-ylboronic acid
• SMILES: CC(C)c1cc(F)cc(-c2cccnc2)c1N.CC(C)c1cc(F)cc(Br)c1N.OB(O)c1cccnc1
• InChI: InChI=1S/C14H15FN2.C9H11BrFN.C5H6BNO2/c1-9(2)12-6-11(15)7-13(14(12)16)10-4-3-5-17-8-10;1-5(2)7-3-6(11)4-8(10)9(7)12;8-6(9)5-2-1-3-7-4-5/h3-9H,16H2,1-2H3;3-5H,12H2,1-2H3;1-4,8-9H
• InChIKey: HFKHNDGOZAGPAI-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 118.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.30
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;pyridin-3-ylboronic acid?

The IUPAC name of 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;pyridin-3-ylboronic acid (CID 158462955) is 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;pyridin-3-ylboronic acid.

What is the SMILES notation for 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;pyridin-3-ylboronic acid?

The canonical SMILES for 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;pyridin-3-ylboronic acid is CC(C)c1cc(F)cc(-c2cccnc2)c1N.CC(C)c1cc(F)cc(Br)c1N.OB(O)c1cccnc1.

What is the InChIKey of 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;pyridin-3-ylboronic acid?

The InChIKey is HFKHNDGOZAGPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2.C9H11BrFN.C5H6BNO2/c1-9(2)12-6-11(15)7-13(14(12)16)10-4-3-5-17-8-10;1-5(2)7-3-6(11)4-8(10)9(7)12;8-6(9)5-2-1-3-7-4-5/h3-9H,16H2,1-2H3;3-5H,12H2,1-2H3;1-4,8-9H.

What are the key properties of 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;pyridin-3-ylboronic acid?

2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;pyridin-3-ylboronic acid has a molecular weight of 585.30 g/mol, XLogP of 5.65, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;pyridin-3-ylboronic acid is sourced from PubChem (CID 158462955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).