methyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate

C9H7BrClF2NO2 — CID 130070767

IUPACmethyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(CCl)cc(C(F)F)c1Br
InChIInChI=1S/C9H7BrClF2NO2/c1-16-9(15)7-6(10)5(8(12)13)2-4(3-11)14-7/h2,8H,3H2,1H3
InChIKeyDOSDREBKJUKBKI-UHFFFAOYSA-N
MW314.51 g/mol
LogP3.31
Rot. Bonds3

About methyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate

methyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate (PubChem CID 130070767) has the molecular formula C9H7BrClF2NO2 and a molecular weight of 314.51 g/mol. Its IUPAC name is methyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate
PubChem CID130070767
Molecular FormulaC9H7BrClF2NO2
Molecular Weight314.51 g/mol
Exact Mass312.93
IUPAC Namemethyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(CCl)cc(C(F)F)c1Br
InChIInChI=1S/C9H7BrClF2NO2/c1-16-9(15)7-6(10)5(8(12)13)2-4(3-11)14-7/h2,8H,3H2,1H3
InChIKeyDOSDREBKJUKBKI-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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 3-amino-4-bromo-6-(chloromethyl)pyridine-2-carboxylate
CID 155680302
methyl 3-(chloromethyl)-5-(difluoromethyl)-6-methylpyridine-2-carboxylate
CID 130090578
methyl 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134673656
methyl 3-bromo-6-(difluoromethyl)-4-methylpyridine-2-carboxylate
CID 130069488
methyl 6-bromo-4-chloro-3-(difluoromethyl)pyridine-2-carboxylate
CID 130108301
methyl 6-bromo-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 134676245
methyl 6-(chloromethyl)-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate
CID 130082353
methyl 2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 133103785
methyl 4-bromo-5-(difluoromethyl)-3-hydroxypyridine-2-carboxylate
CID 130110498
ethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 133106560
methyl 2-[6-(chloromethyl)-4-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate
CID 133099823
methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate
CID 134667411

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate (CID 130070767) is methyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate is COC(=O)c1nc(CCl)cc(C(F)F)c1Br.
What is the InChIKey of methyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate?
The InChIKey is DOSDREBKJUKBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF2NO2/c1-16-9(15)7-6(10)5(8(12)13)2-4(3-11)14-7/h2,8H,3H2,1H3.
What are the key properties of methyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate?
methyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate has a molecular weight of 314.51 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-6-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 130070767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).