6-bromopyridine-2-carbaldehyde;6-(3,5-dimethylphenyl)pyridine-2-carbaldehyde;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid

C28H25BBrF3N2O4 — CID 157112726

IUPAC6-bromopyridine-2-carbaldehyde;6-(3,5-dimethylphenyl)pyridine-2-carbaldehyde;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid
SMILESCc1cc(B(O)O)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2cccc(C=O)n2)c1.O=Cc1cccc(Br)n1
InChIInChI=1S/C14H13NO.C8H8BF3O2.C6H4BrNO/c1-10-6-11(2)8-12(7-10)14-5-3-4-13(9-16)15-14;1-5-2-6(8(10,11)12)4-7(3-5)9(13)14;7-6-3-1-2-5(4-9)8-6/h3-9H,1-2H3;2-4,13-14H,1H3;1-4H
InChIKeyAHASDTLQZWGMAS-UHFFFAOYSA-N
MW601.23 g/mol
LogP5.53
Rot. Bonds4

About 6-bromopyridine-2-carbaldehyde;6-(3,5-dimethylphenyl)pyridine-2-carbaldehyde;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid

6-bromopyridine-2-carbaldehyde;6-(3,5-dimethylphenyl)pyridine-2-carbaldehyde;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid (PubChem CID 157112726) has the molecular formula C28H25BBrF3N2O4 and a molecular weight of 601.23 g/mol. Its IUPAC name is 6-bromopyridine-2-carbaldehyde;6-(3,5-dimethylphenyl)pyridine-2-carbaldehyde;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name6-bromopyridine-2-carbaldehyde;6-(3,5-dimethylphenyl)pyridine-2-carbaldehyde;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid
PubChem CID157112726
Molecular FormulaC28H25BBrF3N2O4
Molecular Weight601.23 g/mol
Exact Mass600.10
IUPAC Name6-bromopyridine-2-carbaldehyde;6-(3,5-dimethylphenyl)pyridine-2-carbaldehyde;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid
SMILESCc1cc(B(O)O)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2cccc(C=O)n2)c1.O=Cc1cccc(Br)n1
InChIInChI=1S/C14H13NO.C8H8BF3O2.C6H4BrNO/c1-10-6-11(2)8-12(7-10)14-5-3-4-13(9-16)15-14;1-5-2-6(8(10,11)12)4-7(3-5)9(13)14;7-6-3-1-2-5(4-9)8-6/h3-9H,1-2H3;2-4,13-14H,1H3;1-4H
InChIKeyAHASDTLQZWGMAS-UHFFFAOYSA-N
XLogP5.53
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.23
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
CID 157064138
1-(6-Bromo-2-pyridinyl)ethanone;[3-(trifluoromethyl)phenyl]boronic acid;1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone
CID 158441090
6-Bromopyridine-2-carbaldehyde;6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
CID 159805275
2-Bromo-6-(trifluoromethyl)pyridine;2-ethyl-6-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-2-carbaldehyde
CID 159974003
1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone;(NZ)-N-[1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethylidene]hydroxylamine
CID 172935666
6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine
CID 172942877
6-Bromopyridine-2-carbaldehyde;3-(3,4-dimethylphenyl)benzaldehyde
CID 157149657
6-(2,6-Dimethylphenyl)-3-fluoro-2-methylpyridine;6-(2,6-dimethylphenyl)-3-fluoropyridine-2-carbaldehyde;selenium dioxide
CID 158003196
6-Bromopyridine-2-carbaldehyde;naphthalen-1-ylboronic acid;6-naphthalen-1-ylpyridine-2-carbaldehyde
CID 158941111
2-Bromopyridine;3-pyridin-2-ylbenzaldehyde;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 158985419
2-Bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde
CID 159317400
N-benzhydryl-1-(3,6-dibromo-2-pyridinyl)methanimine;3,6-dibromopyridine-2-carbaldehyde;methane
CID 159399460

Frequently Asked Questions

What is the IUPAC name of 6-bromopyridine-2-carbaldehyde;6-(3,5-dimethylphenyl)pyridine-2-carbaldehyde;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 6-bromopyridine-2-carbaldehyde;6-(3,5-dimethylphenyl)pyridine-2-carbaldehyde;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid (CID 157112726) is 6-bromopyridine-2-carbaldehyde;6-(3,5-dimethylphenyl)pyridine-2-carbaldehyde;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 6-bromopyridine-2-carbaldehyde;6-(3,5-dimethylphenyl)pyridine-2-carbaldehyde;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 6-bromopyridine-2-carbaldehyde;6-(3,5-dimethylphenyl)pyridine-2-carbaldehyde;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid is Cc1cc(B(O)O)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2cccc(C=O)n2)c1.O=Cc1cccc(Br)n1.
What is the InChIKey of 6-bromopyridine-2-carbaldehyde;6-(3,5-dimethylphenyl)pyridine-2-carbaldehyde;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is AHASDTLQZWGMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO.C8H8BF3O2.C6H4BrNO/c1-10-6-11(2)8-12(7-10)14-5-3-4-13(9-16)15-14;1-5-2-6(8(10,11)12)4-7(3-5)9(13)14;7-6-3-1-2-5(4-9)8-6/h3-9H,1-2H3;2-4,13-14H,1H3;1-4H.
What are the key properties of 6-bromopyridine-2-carbaldehyde;6-(3,5-dimethylphenyl)pyridine-2-carbaldehyde;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid?
6-bromopyridine-2-carbaldehyde;6-(3,5-dimethylphenyl)pyridine-2-carbaldehyde;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 601.23 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromopyridine-2-carbaldehyde;6-(3,5-dimethylphenyl)pyridine-2-carbaldehyde;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 157112726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).