2-bromo-3-fluoro-6-(trifluoromethyl)pyridine;3-fluoro-2-(1H-pyrazol-5-yl)-6-(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C24H22BBrF8N6O2 — CID 158681092

IUPAC2-bromo-3-fluoro-6-(trifluoromethyl)pyridine;3-fluoro-2-(1H-pyrazol-5-yl)-6-(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2ccn[nH]2)OC1(C)C.Fc1ccc(C(F)(F)F)nc1-c1ccn[nH]1.Fc1ccc(C(F)(F)F)nc1Br
InChIInChI=1S/C9H15BN2O2.C9H5F4N3.C6H2BrF4N/c1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;10-5-1-2-7(9(11,12)13)15-8(5)6-3-4-14-16-6;7-5-3(8)1-2-4(12-5)6(9,10)11/h5-6H,1-4H3,(H,11,12);1-4H,(H,14,16);1-2H
InChIKeyIFDFNYKGNLQTSG-UHFFFAOYSA-N
MW669.18 g/mol
LogP6.34
Rot. Bonds2

About 2-bromo-3-fluoro-6-(trifluoromethyl)pyridine;3-fluoro-2-(1H-pyrazol-5-yl)-6-(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

2-bromo-3-fluoro-6-(trifluoromethyl)pyridine;3-fluoro-2-(1H-pyrazol-5-yl)-6-(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 158681092) has the molecular formula C24H22BBrF8N6O2 and a molecular weight of 669.18 g/mol. Its IUPAC name is 2-bromo-3-fluoro-6-(trifluoromethyl)pyridine;3-fluoro-2-(1H-pyrazol-5-yl)-6-(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name2-bromo-3-fluoro-6-(trifluoromethyl)pyridine;3-fluoro-2-(1H-pyrazol-5-yl)-6-(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID158681092
Molecular FormulaC24H22BBrF8N6O2
Molecular Weight669.18 g/mol
Exact Mass668.10
IUPAC Name2-bromo-3-fluoro-6-(trifluoromethyl)pyridine;3-fluoro-2-(1H-pyrazol-5-yl)-6-(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2ccn[nH]2)OC1(C)C.Fc1ccc(C(F)(F)F)nc1-c1ccn[nH]1.Fc1ccc(C(F)(F)F)nc1Br
InChIInChI=1S/C9H15BN2O2.C9H5F4N3.C6H2BrF4N/c1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;10-5-1-2-7(9(11,12)13)15-8(5)6-3-4-14-16-6;7-5-3(8)1-2-4(12-5)6(9,10)11/h5-6H,1-4H3,(H,11,12);1-4H,(H,14,16);1-2H
InChIKeyIFDFNYKGNLQTSG-UHFFFAOYSA-N
XLogP6.34
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.18
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
CID 157286556
2-(bromomethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
CID 158907001
5-Bromo-2-iodopyridine;5-bromo-2-(1-methylpyrazol-3-yl)pyridine;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161150119
2-(4-Bromo-1-methylpyrazol-3-yl)pyridine;2-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine
CID 161475525

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-6-(trifluoromethyl)pyridine;3-fluoro-2-(1H-pyrazol-5-yl)-6-(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 2-bromo-3-fluoro-6-(trifluoromethyl)pyridine;3-fluoro-2-(1H-pyrazol-5-yl)-6-(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 158681092) is 2-bromo-3-fluoro-6-(trifluoromethyl)pyridine;3-fluoro-2-(1H-pyrazol-5-yl)-6-(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 2-bromo-3-fluoro-6-(trifluoromethyl)pyridine;3-fluoro-2-(1H-pyrazol-5-yl)-6-(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 2-bromo-3-fluoro-6-(trifluoromethyl)pyridine;3-fluoro-2-(1H-pyrazol-5-yl)-6-(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2ccn[nH]2)OC1(C)C.Fc1ccc(C(F)(F)F)nc1-c1ccn[nH]1.Fc1ccc(C(F)(F)F)nc1Br.
What is the InChIKey of 2-bromo-3-fluoro-6-(trifluoromethyl)pyridine;3-fluoro-2-(1H-pyrazol-5-yl)-6-(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is IFDFNYKGNLQTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BN2O2.C9H5F4N3.C6H2BrF4N/c1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;10-5-1-2-7(9(11,12)13)15-8(5)6-3-4-14-16-6;7-5-3(8)1-2-4(12-5)6(9,10)11/h5-6H,1-4H3,(H,11,12);1-4H,(H,14,16);1-2H.
What are the key properties of 2-bromo-3-fluoro-6-(trifluoromethyl)pyridine;3-fluoro-2-(1H-pyrazol-5-yl)-6-(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
2-bromo-3-fluoro-6-(trifluoromethyl)pyridine;3-fluoro-2-(1H-pyrazol-5-yl)-6-(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 669.18 g/mol, XLogP of 6.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-6-(trifluoromethyl)pyridine;3-fluoro-2-(1H-pyrazol-5-yl)-6-(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 158681092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).