methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate

C8H5BrF3NO2 — CID 118704454

IUPACmethyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)ccnc1Br
InChIInChI=1S/C8H5BrF3NO2/c1-15-7(14)5-4(8(10,11)12)2-3-13-6(5)9/h2-3H,1H3
InChIKeyGGSXSBCFIJGEJM-UHFFFAOYSA-N
MW284.03 g/mol
LogP2.65
Rot. Bonds1

About methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 118704454) has the molecular formula C8H5BrF3NO2 and a molecular weight of 284.03 g/mol. Its IUPAC name is methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID118704454
Molecular FormulaC8H5BrF3NO2
Molecular Weight284.03 g/mol
Exact Mass282.95
IUPAC Namemethyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)ccnc1Br
InChIInChI=1S/C8H5BrF3NO2/c1-15-7(14)5-4(8(10,11)12)2-3-13-6(5)9/h2-3H,1H3
InChIKeyGGSXSBCFIJGEJM-UHFFFAOYSA-N
XLogP2.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.03
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-4-chloropyridine-3-carboxylate
CID 87513187
methyl 2-bromo-6-(trifluoromethyl)benzoate
CID 46311085
methyl 2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 134633977
methyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate
CID 139847738
methyl 2-bromo-4-phenylpyridine-3-carboxylate
CID 54459552
methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 134671936
methyl 7-bromo-2-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
CID 155463615
methyl 4-amino-2-(trifluoromethyl)pyridine-3-carboxylate
CID 59553883
methyl 4-tert-butyl-2-methylpyridine-3-carboxylate
CID 118506573
2-bromo-4-tert-butylpyridine-3-carboxylic acid
CID 129451564
methyl 2-ethyl-6-(trifluoromethyl)benzoate
CID 162602543
methyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate
CID 23155322

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate (CID 118704454) is methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)(F)F)ccnc1Br.
What is the InChIKey of methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is GGSXSBCFIJGEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO2/c1-15-7(14)5-4(8(10,11)12)2-3-13-6(5)9/h2-3H,1H3.
What are the key properties of methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 284.03 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 118704454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).