2-bromo-6-[[2-[3-[4-methyl-2-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]-4-(trifluoromethyl)phenyl]methoxy]pyridine

C32H38BBrF3NO4 — CID 166136391

IUPAC2-bromo-6-[[2-[3-[4-methyl-2-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]-4-(trifluoromethyl)phenyl]methoxy]pyridine
SMILESCCCc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cc1OCCCc1cc(C(F)(F)F)ccc1COc1cccc(Br)n1
InChIInChI=1S/C32H38BBrF3NO4/c1-7-10-23-17-21(2)26(33-41-30(3,4)31(5,6)42-33)19-27(23)39-16-9-11-22-18-25(32(35,36)37)15-14-24(22)20-40-29-13-8-12-28(34)38-29/h8,12-15,17-19H,7,9-11,16,20H2,1-6H3
InChIKeyJHRHLPFMZZSJKK-UHFFFAOYSA-N
MW648.37 g/mol
LogP8.01
Rot. Bonds11

About 2-bromo-6-[[2-[3-[4-methyl-2-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]-4-(trifluoromethyl)phenyl]methoxy]pyridine

2-bromo-6-[[2-[3-[4-methyl-2-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]-4-(trifluoromethyl)phenyl]methoxy]pyridine (PubChem CID 166136391) has the molecular formula C32H38BBrF3NO4 and a molecular weight of 648.37 g/mol. Its IUPAC name is 2-bromo-6-[[2-[3-[4-methyl-2-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]-4-(trifluoromethyl)phenyl]methoxy]pyridine.

Molecular Properties

Compound Name2-bromo-6-[[2-[3-[4-methyl-2-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]-4-(trifluoromethyl)phenyl]methoxy]pyridine
PubChem CID166136391
Molecular FormulaC32H38BBrF3NO4
Molecular Weight648.37 g/mol
Exact Mass647.20
IUPAC Name2-bromo-6-[[2-[3-[4-methyl-2-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]-4-(trifluoromethyl)phenyl]methoxy]pyridine
SMILESCCCc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cc1OCCCc1cc(C(F)(F)F)ccc1COc1cccc(Br)n1
InChIInChI=1S/C32H38BBrF3NO4/c1-7-10-23-17-21(2)26(33-41-30(3,4)31(5,6)42-33)19-27(23)39-16-9-11-22-18-25(32(35,36)37)15-14-24(22)20-40-29-13-8-12-28(34)38-29/h8,12-15,17-19H,7,9-11,16,20H2,1-6H3
InChIKeyJHRHLPFMZZSJKK-UHFFFAOYSA-N
XLogP8.01
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.37
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[2-[3-[4-methyl-2-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]-4-(trifluoromethyl)phenyl]methoxy]pyridine?
The IUPAC name of 2-bromo-6-[[2-[3-[4-methyl-2-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]-4-(trifluoromethyl)phenyl]methoxy]pyridine (CID 166136391) is 2-bromo-6-[[2-[3-[4-methyl-2-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]-4-(trifluoromethyl)phenyl]methoxy]pyridine.
What is the SMILES notation for 2-bromo-6-[[2-[3-[4-methyl-2-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]-4-(trifluoromethyl)phenyl]methoxy]pyridine?
The canonical SMILES for 2-bromo-6-[[2-[3-[4-methyl-2-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]-4-(trifluoromethyl)phenyl]methoxy]pyridine is CCCc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cc1OCCCc1cc(C(F)(F)F)ccc1COc1cccc(Br)n1.
What is the InChIKey of 2-bromo-6-[[2-[3-[4-methyl-2-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]-4-(trifluoromethyl)phenyl]methoxy]pyridine?
The InChIKey is JHRHLPFMZZSJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BBrF3NO4/c1-7-10-23-17-21(2)26(33-41-30(3,4)31(5,6)42-33)19-27(23)39-16-9-11-22-18-25(32(35,36)37)15-14-24(22)20-40-29-13-8-12-28(34)38-29/h8,12-15,17-19H,7,9-11,16,20H2,1-6H3.
What are the key properties of 2-bromo-6-[[2-[3-[4-methyl-2-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]-4-(trifluoromethyl)phenyl]methoxy]pyridine?
2-bromo-6-[[2-[3-[4-methyl-2-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]-4-(trifluoromethyl)phenyl]methoxy]pyridine has a molecular weight of 648.37 g/mol, XLogP of 8.01, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[2-[3-[4-methyl-2-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]-4-(trifluoromethyl)phenyl]methoxy]pyridine is sourced from PubChem (CID 166136391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).