methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate

C8H5BrF3NO2 — CID 46311089

IUPACmethyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H5BrF3NO2/c1-15-7(14)6-5(9)2-4(3-13-6)8(10,11)12/h2-3H,1H3
InChIKeyGODMRNGPQNZHPC-UHFFFAOYSA-N
MW284.03 g/mol
LogP2.65
Rot. Bonds1

About methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate

methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 46311089) has the molecular formula C8H5BrF3NO2 and a molecular weight of 284.03 g/mol. Its IUPAC name is methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID46311089
Molecular FormulaC8H5BrF3NO2
Molecular Weight284.03 g/mol
Exact Mass282.95
IUPAC Namemethyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H5BrF3NO2/c1-15-7(14)6-5(9)2-4(3-13-6)8(10,11)12/h2-3H,1H3
InChIKeyGODMRNGPQNZHPC-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

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Related Compounds

methyl 3-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate
CID 121231628
methyl 3-cyclopropyl-5-(trifluoromethyl)pyridine-2-carboxylate
CID 131847259
2-bromo-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 133080839
methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
CID 118704463
ethane;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156850074
methyl 5-methyl-3-(trifluoromethyl)pyridine-2-carboxylate
CID 135392315
methyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 134674291
methyl 5-bromo-3-methylpyridine-2-carboxylate;methyl 3-methyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 158691953
methyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134633979
dimethyl 5-bromopyridine-2,3-dicarboxylate
CID 53423993
methyl 2-(4-methoxy-N-methylanilino)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 122505030
ethyl 3-(phosphanylamino)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134461260

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate (CID 46311089) is methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1ncc(C(F)(F)F)cc1Br.
What is the InChIKey of methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is GODMRNGPQNZHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO2/c1-15-7(14)6-5(9)2-4(3-13-6)8(10,11)12/h2-3H,1H3.
What are the key properties of methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate?
methyl 3-bromo-5-(trifluoromethyl)pyridine-2-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 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 46311089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).