methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate

C9H7BrF3NO2 — CID 130081987

IUPACmethyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)cc(F)nc1CBr
InChIInChI=1S/C9H7BrF3NO2/c1-16-9(15)7-4(8(12)13)2-6(11)14-5(7)3-10/h2,8H,3H2,1H3
InChIKeyYEISCPJTCVJLHA-UHFFFAOYSA-N
MW298.06 g/mol
LogP2.84
Rot. Bonds3

About methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate

methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate (PubChem CID 130081987) has the molecular formula C9H7BrF3NO2 and a molecular weight of 298.06 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
PubChem CID130081987
Molecular FormulaC9H7BrF3NO2
Molecular Weight298.06 g/mol
Exact Mass296.96
IUPAC Namemethyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)cc(F)nc1CBr
InChIInChI=1S/C9H7BrF3NO2/c1-16-9(15)7-4(8(12)13)2-6(11)14-5(7)3-10/h2,8H,3H2,1H3
InChIKeyYEISCPJTCVJLHA-UHFFFAOYSA-N
XLogP2.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 133104522
methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 130070404
methyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate
CID 130090206
ethyl 2-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 133104291
methyl 2-(bromomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carboxylate
CID 130087266
methyl 3-(bromomethyl)-2-(difluoromethyl)-6-fluoropyridine-4-carboxylate
CID 130082005
methyl 2,6-dibromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134676395
methyl 2-bromo-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134674827
methyl 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134673656
methyl 2-[3-chloro-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 134685443
methyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 130084940
methyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate
CID 134664214

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate?
The IUPAC name of methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate (CID 130081987) is methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate?
The canonical SMILES for methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate is COC(=O)c1c(C(F)F)cc(F)nc1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate?
The InChIKey is YEISCPJTCVJLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO2/c1-16-9(15)7-4(8(12)13)2-6(11)14-5(7)3-10/h2,8H,3H2,1H3.
What are the key properties of methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate?
methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate has a molecular weight of 298.06 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate is sourced from PubChem (CID 130081987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).