5-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-bromo-6-(trifluoromethyl)-3-pyridinyl]methanol;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate

C22H13Br3F9N3O4 — CID 159174710

IUPAC5-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-bromo-6-(trifluoromethyl)-3-pyridinyl]methanol;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C(F)(F)F)c(Br)c1.O=Cc1cnc(C(F)(F)F)c(Br)c1.OCc1cnc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C8H5BrF3NO2.C7H5BrF3NO.C7H3BrF3NO/c1-15-7(14)4-2-5(9)6(13-3-4)8(10,11)12;2*8-5-1-4(3-13)2-12-6(5)7(9,10)11/h2-3H,1H3;1-2,13H,3H2;1-3H
InChIKeyKMCYTTBEAUFIKG-UHFFFAOYSA-N
MW794.06 g/mol
LogP7.68
Rot. Bonds3

About 5-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-bromo-6-(trifluoromethyl)-3-pyridinyl]methanol;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate

5-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-bromo-6-(trifluoromethyl)-3-pyridinyl]methanol;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 159174710) has the molecular formula C22H13Br3F9N3O4 and a molecular weight of 794.06 g/mol. Its IUPAC name is 5-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-bromo-6-(trifluoromethyl)-3-pyridinyl]methanol;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name5-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-bromo-6-(trifluoromethyl)-3-pyridinyl]methanol;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID159174710
Molecular FormulaC22H13Br3F9N3O4
Molecular Weight794.06 g/mol
Exact Mass790.83
IUPAC Name5-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-bromo-6-(trifluoromethyl)-3-pyridinyl]methanol;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C(F)(F)F)c(Br)c1.O=Cc1cnc(C(F)(F)F)c(Br)c1.OCc1cnc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C8H5BrF3NO2.C7H5BrF3NO.C7H3BrF3NO/c1-15-7(14)4-2-5(9)6(13-3-4)8(10,11)12;2*8-5-1-4(3-13)2-12-6(5)7(9,10)11/h2-3H,1H3;1-2,13H,3H2;1-3H
InChIKeyKMCYTTBEAUFIKG-UHFFFAOYSA-N
XLogP7.68
TPSA102.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.06
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-bromo-6-(trifluoromethyl)nicotinate
CID 58001727
Ethyl 5-bromo-6-(trifluoromethyl)nicotinate
CID 90010096
Methyl 5-bromo-6-(difluoromethyl)pyridine-3-carboxylate
CID 130095244
Dimagnesium;2-(5-bromo-3-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;3,5-dibromopyridine;5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-one;propane;dichloride
CID 157305196
5-Bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
CID 158340292
[5-Methoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
CID 158694409
5-Bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanol
CID 160498302
Methane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol
CID 161191347
Ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-(trifluoromethyl)pyridine-3-carboxylate
CID 175909069
Ethyl 5-bromo-6-(difluoromethyl)pyridine-3-carboxylate
CID 134672747
5-Bromo-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylic acid
CID 151579485
Methyl 6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate;[6-(2,2,2-trifluoroethoxymethyl)pyridin-3-yl]methanol
CID 159504895

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-bromo-6-(trifluoromethyl)-3-pyridinyl]methanol;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of 5-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-bromo-6-(trifluoromethyl)-3-pyridinyl]methanol;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate (CID 159174710) is 5-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-bromo-6-(trifluoromethyl)-3-pyridinyl]methanol;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for 5-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-bromo-6-(trifluoromethyl)-3-pyridinyl]methanol;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for 5-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-bromo-6-(trifluoromethyl)-3-pyridinyl]methanol;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnc(C(F)(F)F)c(Br)c1.O=Cc1cnc(C(F)(F)F)c(Br)c1.OCc1cnc(C(F)(F)F)c(Br)c1.
What is the InChIKey of 5-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-bromo-6-(trifluoromethyl)-3-pyridinyl]methanol;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is KMCYTTBEAUFIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO2.C7H5BrF3NO.C7H3BrF3NO/c1-15-7(14)4-2-5(9)6(13-3-4)8(10,11)12;2*8-5-1-4(3-13)2-12-6(5)7(9,10)11/h2-3H,1H3;1-2,13H,3H2;1-3H.
What are the key properties of 5-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-bromo-6-(trifluoromethyl)-3-pyridinyl]methanol;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate?
5-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-bromo-6-(trifluoromethyl)-3-pyridinyl]methanol;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 794.06 g/mol, XLogP of 7.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-bromo-6-(trifluoromethyl)-3-pyridinyl]methanol;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 159174710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).