1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine

C26H32BBrF4N2O2 — CID 158435309

About 1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine

1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine (PubChem CID 158435309) has the molecular formula C26H32BBrF4N2O2 and a molecular weight of 571.26 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
• PubChem CID: 158435309
• Molecular Formula: C26H32BBrF4N2O2
• Molecular Weight: 571.26 g/mol
• Exact Mass: 570.17
• IUPAC Name: 1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
• SMILES: CC1(C)OB(c2cccc(N3CCC(F)(F)C3)c2)OC1(C)C.FC1(F)CCN(c2cccc(Br)c2)C1
• InChI: InChI=1S/C16H22BF2NO2.C10H10BrF2N/c1-14(2)15(3,4)22-17(21-14)12-6-5-7-13(10-12)20-9-8-16(18,19)11-20;11-8-2-1-3-9(6-8)14-5-4-10(12,13)7-14/h5-7,10H,8-9,11H2,1-4H3;1-3,6H,4-5,7H2
• InChIKey: HCDPQUQZQZUZCA-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.26
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?

The IUPAC name of 1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine (CID 158435309) is 1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine.

What is the SMILES notation for 1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?

The canonical SMILES for 1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine is CC1(C)OB(c2cccc(N3CCC(F)(F)C3)c2)OC1(C)C.FC1(F)CCN(c2cccc(Br)c2)C1.

What is the InChIKey of 1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?

The InChIKey is HCDPQUQZQZUZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BF2NO2.C10H10BrF2N/c1-14(2)15(3,4)22-17(21-14)12-6-5-7-13(10-12)20-9-8-16(18,19)11-20;11-8-2-1-3-9(6-8)14-5-4-10(12,13)7-14/h5-7,10H,8-9,11H2,1-4H3;1-3,6H,4-5,7H2.

What are the key properties of 1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?

1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine has a molecular weight of 571.26 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine is sourced from PubChem (CID 158435309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).