4-bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde

C26H18BBrF6N2O4 — CID 157064138

IUPAC4-bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
SMILESO=Cc1cc(-c2ccc(C(F)(F)F)cc2)ccn1.O=Cc1cc(Br)ccn1.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H8F3NO.C7H6BF3O2.C6H4BrNO/c14-13(15,16)11-3-1-9(2-4-11)10-5-6-17-12(7-10)8-18;9-7(10,11)5-1-3-6(4-2-5)8(12)13;7-5-1-2-8-6(3-5)4-9/h1-8H;1-4,12-13H;1-4H
InChIKeyABRDULRYOLLHIC-UHFFFAOYSA-N
MW627.14 g/mol
LogP5.62
Rot. Bonds4

About 4-bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde

4-bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde (PubChem CID 157064138) has the molecular formula C26H18BBrF6N2O4 and a molecular weight of 627.14 g/mol. Its IUPAC name is 4-bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name4-bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
PubChem CID157064138
Molecular FormulaC26H18BBrF6N2O4
Molecular Weight627.14 g/mol
Exact Mass626.04
IUPAC Name4-bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
SMILESO=Cc1cc(-c2ccc(C(F)(F)F)cc2)ccn1.O=Cc1cc(Br)ccn1.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H8F3NO.C7H6BF3O2.C6H4BrNO/c14-13(15,16)11-3-1-9(2-4-11)10-5-6-17-12(7-10)8-18;9-7(10,11)5-1-3-6(4-2-5)8(12)13;7-5-1-2-8-6(3-5)4-9/h1-8H;1-4,12-13H;1-4H
InChIKeyABRDULRYOLLHIC-UHFFFAOYSA-N
XLogP5.62
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.14
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,5'-(1,4-Phenylene)dipicolinaldehyde
CID 145926294
Bis[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
CID 140304368
4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde
CID 148813137
Bis[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
CID 151026173
2-Bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 157050865
6-Bromopyridine-2-carbaldehyde;6-(3,5-dimethylphenyl)pyridine-2-carbaldehyde;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid
CID 157112726
2-Aminoacetamide;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;2-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]acetamide;hydrochloride
CID 158193263
1-(6-Bromo-2-pyridinyl)ethanone;[3-(trifluoromethyl)phenyl]boronic acid;1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone
CID 158441090
(3S)-1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 159051111
Acetic acid;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;selenium dioxide;5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
CID 159448251
Acetic acid;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;selenium dioxide;5-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
CID 161210675
2-Bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 161426927

Frequently Asked Questions

What is the IUPAC name of 4-bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde?
The IUPAC name of 4-bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde (CID 157064138) is 4-bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde.
What is the SMILES notation for 4-bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde?
The canonical SMILES for 4-bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde is O=Cc1cc(-c2ccc(C(F)(F)F)cc2)ccn1.O=Cc1cc(Br)ccn1.OB(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde?
The InChIKey is ABRDULRYOLLHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO.C7H6BF3O2.C6H4BrNO/c14-13(15,16)11-3-1-9(2-4-11)10-5-6-17-12(7-10)8-18;9-7(10,11)5-1-3-6(4-2-5)8(12)13;7-5-1-2-8-6(3-5)4-9/h1-8H;1-4,12-13H;1-4H.
What are the key properties of 4-bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde?
4-bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde has a molecular weight of 627.14 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde is sourced from PubChem (CID 157064138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).