2-methoxy-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde

C20H21BF3NO4 — CID 170983434

IUPAC2-methoxy-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
SMILESCOc1nc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2C(F)(F)F)ccc1C=O
InChIInChI=1S/C20H21BF3NO4/c1-18(2)19(3,4)29-21(28-18)14-8-6-7-13(16(14)20(22,23)24)15-10-9-12(11-26)17(25-15)27-5/h6-11H,1-5H3
InChIKeyLQKPJMRQJFQXIG-UHFFFAOYSA-N
MW407.20 g/mol
LogP3.89
Rot. Bonds4

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

2-methoxy-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde (PubChem CID 170983434) has the molecular formula C20H21BF3NO4 and a molecular weight of 407.20 g/mol. Its IUPAC name is 2-methoxy-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-methoxy-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
PubChem CID170983434
Molecular FormulaC20H21BF3NO4
Molecular Weight407.20 g/mol
Exact Mass407.15
IUPAC Name2-methoxy-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
SMILESCOc1nc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2C(F)(F)F)ccc1C=O
InChIInChI=1S/C20H21BF3NO4/c1-18(2)19(3,4)29-21(28-18)14-8-6-7-13(16(14)20(22,23)24)15-10-9-12(11-26)17(25-15)27-5/h6-11H,1-5H3
InChIKeyLQKPJMRQJFQXIG-UHFFFAOYSA-N
XLogP3.89
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.20
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde?
The IUPAC name of 2-methoxy-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde (CID 170983434) is 2-methoxy-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-methoxy-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-methoxy-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde is COc1nc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2C(F)(F)F)ccc1C=O.
What is the InChIKey of 2-methoxy-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde?
The InChIKey is LQKPJMRQJFQXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BF3NO4/c1-18(2)19(3,4)29-21(28-18)14-8-6-7-13(16(14)20(22,23)24)15-10-9-12(11-26)17(25-15)27-5/h6-11H,1-5H3.
What are the key properties of 2-methoxy-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde?
2-methoxy-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde has a molecular weight of 407.20 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 170983434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).