methyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate

C14H10BrF2NO2 — CID 86710363

IUPACmethyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)c(F)c2F)ccnc1C
InChIInChI=1S/C14H10BrF2NO2/c1-7-11(14(19)20-2)8(5-6-18-7)9-3-4-10(15)13(17)12(9)16/h3-6H,1-2H3
InChIKeySCWGSNUOHBJDNJ-UHFFFAOYSA-N
MW342.14 g/mol
LogP3.88
Rot. Bonds2

About methyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate

methyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate (PubChem CID 86710363) has the molecular formula C14H10BrF2NO2 and a molecular weight of 342.14 g/mol. Its IUPAC name is methyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate
PubChem CID86710363
Molecular FormulaC14H10BrF2NO2
Molecular Weight342.14 g/mol
Exact Mass340.99
IUPAC Namemethyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)c(F)c2F)ccnc1C
InChIInChI=1S/C14H10BrF2NO2/c1-7-11(14(19)20-2)8(5-6-18-7)9-3-4-10(15)13(17)12(9)16/h3-6H,1-2H3
InChIKeySCWGSNUOHBJDNJ-UHFFFAOYSA-N
XLogP3.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate
CID 145446517
methyl 2,4-dimethylpyridine-3-carboxylate;hydrochloride
CID 167762348
methyl 4-tert-butyl-2-methylpyridine-3-carboxylate
CID 118506573
methyl 8-amino-2-(4-bromo-2,3-difluorophenyl)-7-methoxy-3-methyl-4,5-dihydroazocine-6-carboxylate
CID 123724372
methyl 6-bromo-2-fluoro-3-methoxybenzoate
CID 67053695
methyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate
CID 130095251
methyl 3-fluoro-4-methylpyridine-2-carboxylate
CID 130618402
methyl 2,6-dibromo-3-fluorobenzoate
CID 121228063
methyl 2,3-dibromo-6-fluorobenzoate
CID 121228061
methyl 2-bromo-4-phenylpyridine-3-carboxylate
CID 54459552
methyl 2-amino-5-bromo-4-fluoropyridine-3-carboxylate
CID 130140440
methyl 7-bromo-2-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
CID 155463615

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate (CID 86710363) is methyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate is COC(=O)c1c(-c2ccc(Br)c(F)c2F)ccnc1C.
What is the InChIKey of methyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate?
The InChIKey is SCWGSNUOHBJDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO2/c1-7-11(14(19)20-2)8(5-6-18-7)9-3-4-10(15)13(17)12(9)16/h3-6H,1-2H3.
What are the key properties of methyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate?
methyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate has a molecular weight of 342.14 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 86710363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).