methyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate

C9H8BrF2NO3 — CID 134675665

IUPACmethyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Br)c(C(F)F)c1OC
InChIInChI=1S/C9H8BrF2NO3/c1-15-6-4(9(14)16-2)3-13-7(10)5(6)8(11)12/h3,8H,1-2H3
InChIKeySGRSNFIODONUPN-UHFFFAOYSA-N
MW296.07 g/mol
LogP2.58
Rot. Bonds3

About methyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate

methyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate (PubChem CID 134675665) has the molecular formula C9H8BrF2NO3 and a molecular weight of 296.07 g/mol. Its IUPAC name is methyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate
PubChem CID134675665
Molecular FormulaC9H8BrF2NO3
Molecular Weight296.07 g/mol
Exact Mass294.97
IUPAC Namemethyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Br)c(C(F)F)c1OC
InChIInChI=1S/C9H8BrF2NO3/c1-15-6-4(9(14)16-2)3-13-7(10)5(6)8(11)12/h3,8H,1-2H3
InChIKeySGRSNFIODONUPN-UHFFFAOYSA-N
XLogP2.58
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.07
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(difluoromethyl)-4-methoxy-6-methylpyridine-3-carboxylate
CID 133099916
methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675414
methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 134671936
6-bromo-5-(difluoromethyl)-4-methoxypyridin-3-amine
CID 130101775
methyl 5-amino-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 130102197
6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carbonitrile
CID 119008821
methyl 3-(difluoromethyl)-5-fluoro-4-methoxypyridine-2-carboxylate
CID 133105353
methyl 4-amino-5-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 130104324
methyl 4-(difluoromethyl)-5-hydroxy-3-methoxypyridine-2-carboxylate
CID 133103562
methyl 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate
CID 130080326
methyl 5-amino-4-(difluoromethyl)-3-methoxypyridine-2-carboxylate
CID 134671357
6-bromo-5-(difluoromethyl)-4-fluoropyridine-3-carboxylic acid
CID 119015836

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate?
The IUPAC name of methyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate (CID 134675665) is methyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate?
The canonical SMILES for methyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate is COC(=O)c1cnc(Br)c(C(F)F)c1OC.
What is the InChIKey of methyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate?
The InChIKey is SGRSNFIODONUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO3/c1-15-6-4(9(14)16-2)3-13-7(10)5(6)8(11)12/h3,8H,1-2H3.
What are the key properties of methyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate?
methyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate has a molecular weight of 296.07 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-(difluoromethyl)-4-methoxypyridine-3-carboxylate is sourced from PubChem (CID 134675665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).