methyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate

C9H7BrClF2NO2 — CID 130075354

IUPACmethyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)c(CBr)nc1C(F)F
InChIInChI=1S/C9H7BrClF2NO2/c1-16-9(15)4-2-5(11)6(3-10)14-7(4)8(12)13/h2,8H,3H2,1H3
InChIKeyVNNUPZAVYJCRQT-UHFFFAOYSA-N
MW314.51 g/mol
LogP3.35
Rot. Bonds3

About methyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate

methyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 130075354) has the molecular formula C9H7BrClF2NO2 and a molecular weight of 314.51 g/mol. Its IUPAC name is methyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate
PubChem CID130075354
Molecular FormulaC9H7BrClF2NO2
Molecular Weight314.51 g/mol
Exact Mass312.93
IUPAC Namemethyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)c(CBr)nc1C(F)F
InChIInChI=1S/C9H7BrClF2NO2/c1-16-9(15)4-2-5(11)6(3-10)14-7(4)8(12)13/h2,8H,3H2,1H3
InChIKeyVNNUPZAVYJCRQT-UHFFFAOYSA-N
XLogP3.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-3-carboxylate
CID 130084949
methyl 5,6-dichloro-2-(difluoromethyl)pyridine-3-carboxylate
CID 130099415
methyl 5-chloro-2-(difluoromethyl)-6-methoxypyridine-3-carboxylate
CID 134674426
methyl 6-(chloromethyl)-2-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 130082356
methyl 5-chloro-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate
CID 134676704
methyl 6-(aminomethyl)-2-(difluoromethyl)-5-methylpyridine-3-carboxylate
CID 133098701
methyl 3-(bromomethyl)-2-(difluoromethyl)-6-fluoropyridine-4-carboxylate
CID 130082005
2-(bromomethyl)-5-chloro-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 130075309
methyl 6-chloro-2-(difluoromethyl)pyridine-3-carboxylate
CID 130095660
methyl 5-bromo-2-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 134675061
methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 130070404
methyl 6-amino-2-(difluoromethyl)-5-hydroxypyridine-3-carboxylate
CID 130104947

Frequently Asked Questions

What is the IUPAC name of methyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate (CID 130075354) is methyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(Cl)c(CBr)nc1C(F)F.
What is the InChIKey of methyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is VNNUPZAVYJCRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF2NO2/c1-16-9(15)4-2-5(11)6(3-10)14-7(4)8(12)13/h2,8H,3H2,1H3.
What are the key properties of methyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate?
methyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 314.51 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 130075354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).