methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate

C9H5BrF5NO2 — CID 134671936

IUPACmethyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)cnc(Br)c1C(F)F
InChIInChI=1S/C9H5BrF5NO2/c1-18-8(17)4-3(9(13,14)15)2-16-6(10)5(4)7(11)12/h2,7H,1H3
InChIKeyZRGLYJXCTQHNDB-UHFFFAOYSA-N
MW334.04 g/mol
LogP3.59
Rot. Bonds2

About methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate

methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 134671936) has the molecular formula C9H5BrF5NO2 and a molecular weight of 334.04 g/mol. Its IUPAC name is methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID134671936
Molecular FormulaC9H5BrF5NO2
Molecular Weight334.04 g/mol
Exact Mass332.94
IUPAC Namemethyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)cnc(Br)c1C(F)F
InChIInChI=1S/C9H5BrF5NO2/c1-18-8(17)4-3(9(13,14)15)2-16-6(10)5(4)7(11)12/h2,7H,1H3
InChIKeyZRGLYJXCTQHNDB-UHFFFAOYSA-N
XLogP3.59
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.04
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(difluoromethyl)-3-methoxy-5-(trifluoromethyl)pyridine-4-carboxylate
CID 133098888
methyl 5-amino-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 130102197
methyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate
CID 134675665
methyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133103914
methyl 4-amino-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134685827
methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 118704454
methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 130109765
2-bromo-3-(difluoromethyl)-4-fluoro-5-(trifluoromethyl)pyridine
CID 130109576
methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133084575
2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridin-4-amine
CID 130102000
methyl 2-bromo-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134674827
methyl 2-bromo-5-chloro-3-(dimethoxymethyl)pyridine-4-carboxylate
CID 170992761

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate (CID 134671936) is methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate is COC(=O)c1c(C(F)(F)F)cnc(Br)c1C(F)F.
What is the InChIKey of methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is ZRGLYJXCTQHNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF5NO2/c1-18-8(17)4-3(9(13,14)15)2-16-6(10)5(4)7(11)12/h2,7H,1H3.
What are the key properties of methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate?
methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 334.04 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 134671936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).