methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate

C8H5BrF3NO2 — CID 130109765

IUPACmethyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate
SMILESCOC(=O)c1c(C(F)F)cnc(Br)c1F
InChIInChI=1S/C8H5BrF3NO2/c1-15-8(14)4-3(7(11)12)2-13-6(9)5(4)10/h2,7H,1H3
InChIKeyXWZVHIOCMAXQDG-UHFFFAOYSA-N
MW284.03 g/mol
LogP2.71
Rot. Bonds2

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

methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate (PubChem CID 130109765) has the molecular formula C8H5BrF3NO2 and a molecular weight of 284.03 g/mol. Its IUPAC name is methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate
PubChem CID130109765
Molecular FormulaC8H5BrF3NO2
Molecular Weight284.03 g/mol
Exact Mass282.95
IUPAC Namemethyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate
SMILESCOC(=O)c1c(C(F)F)cnc(Br)c1F
InChIInChI=1S/C8H5BrF3NO2/c1-15-8(14)4-3(7(11)12)2-13-6(9)5(4)10/h2,7H,1H3
InChIKeyXWZVHIOCMAXQDG-UHFFFAOYSA-N
XLogP2.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.03
LogP ≤ 52.71
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 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate
CID 130080332
2-bromo-5-(difluoromethyl)-4-fluoropyridine-3-carboxylic acid
CID 119024376
methyl 5-(difluoromethyl)-3-hydroxy-2-methylpyridine-4-carboxylate
CID 130083999
methyl 2,6-dibromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134676395
methyl 5-amino-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 130102197
methyl 6-(difluoromethyl)-2,3-difluorobenzoate
CID 134648361
methyl 5-(difluoromethyl)-3-hydroxy-2-methoxypyridine-4-carboxylate
CID 133103370
methyl 2-amino-5-(difluoromethyl)-3-methylpyridine-4-carboxylate
CID 130106593
methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134677546
methyl 2-(bromomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carboxylate
CID 130087266
methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 134671936
methyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate
CID 134683512

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate?
The IUPAC name of methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate (CID 130109765) is methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate?
The canonical SMILES for methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate is COC(=O)c1c(C(F)F)cnc(Br)c1F.
What is the InChIKey of methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate?
The InChIKey is XWZVHIOCMAXQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO2/c1-15-8(14)4-3(7(11)12)2-13-6(9)5(4)10/h2,7H,1H3.
What are the key properties of methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate?
methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate has a molecular weight of 284.03 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate is sourced from PubChem (CID 130109765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).