methyl 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate

C9H5BrF5NO2 — CID 134676245

IUPACmethyl 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Br)c(C(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H5BrF5NO2/c1-18-8(17)5-4(9(13,14)15)2-3(7(11)12)6(10)16-5/h2,7H,1H3
InChIKeyJPRODEWYLKOIFM-UHFFFAOYSA-N
MW334.04 g/mol
LogP3.59
Rot. Bonds2

About methyl 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate

methyl 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 134676245) has the molecular formula C9H5BrF5NO2 and a molecular weight of 334.04 g/mol. Its IUPAC name is methyl 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID134676245
Molecular FormulaC9H5BrF5NO2
Molecular Weight334.04 g/mol
Exact Mass332.94
IUPAC Namemethyl 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Br)c(C(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H5BrF5NO2/c1-18-8(17)5-4(9(13,14)15)2-3(7(11)12)6(10)16-5/h2,7H,1H3
InChIKeyJPRODEWYLKOIFM-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'}

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Related Compounds

methyl 5-(difluoromethyl)-6-methoxy-3-(trifluoromethyl)pyridine-2-carboxylate
CID 133099603
2,6-dibromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine
CID 118999254
methyl 2-bromo-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134674827
methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 130070404
methyl 4-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 134674291
methyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate
CID 130070767
6-bromo-5-(difluoromethyl)-3-methoxypyridine-2-carbonyl chloride
CID 134675810
methyl 3-amino-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134684128
methyl 3-amino-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-2-carboxylate
CID 134685825
methyl 5-chloro-3-(difluoromethyl)-6-(trifluoromethyl)pyridine-2-carboxylate
CID 134674308
2-bromo-6-chloro-3-(difluoromethyl)-5-(trifluoromethyl)pyridine
CID 119019524
methyl 2,6-dibromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134676395

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate (CID 134676245) is methyl 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1nc(Br)c(C(F)F)cc1C(F)(F)F.
What is the InChIKey of methyl 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is JPRODEWYLKOIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF5NO2/c1-18-8(17)5-4(9(13,14)15)2-3(7(11)12)6(10)16-5/h2,7H,1H3.
What are the key properties of methyl 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate?
methyl 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-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 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 134676245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).