methyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate

C9H8BrF2NO3 — CID 126715703

IUPACmethyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(OC(F)(F)CBr)cn1
InChIInChI=1S/C9H8BrF2NO3/c1-15-8(14)7-3-2-6(4-13-7)16-9(11,12)5-10/h2-4H,5H2,1H3
InChIKeyOHAWETLTSYLLGB-UHFFFAOYSA-N
MW296.07 g/mol
LogP2.23
Rot. Bonds4

About methyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate

methyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate (PubChem CID 126715703) has the molecular formula C9H8BrF2NO3 and a molecular weight of 296.07 g/mol. Its IUPAC name is methyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate
PubChem CID126715703
Molecular FormulaC9H8BrF2NO3
Molecular Weight296.07 g/mol
Exact Mass294.97
IUPAC Namemethyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(OC(F)(F)CBr)cn1
InChIInChI=1S/C9H8BrF2NO3/c1-15-8(14)7-3-2-6(4-13-7)16-9(11,12)5-10/h2-4H,5H2,1H3
InChIKeyOHAWETLTSYLLGB-UHFFFAOYSA-N
XLogP2.23
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.07
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate
CID 177342628
methyl 5-(2-methoxyethoxy)pyridine-2-carboxylate
CID 66665588
ethane;methyl 5-bromopyridine-2-carboxylate
CID 143416930
methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate
CID 66802732
methyl 5-(4-methylphenoxy)pyridine-2-carboxylate
CID 59966219
methyl 5-bromopyridine-2-carboxylate
CID 7016458
methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate
CID 126646823
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787
methyl 5-(hydroxymethyl)pyridine-2-carboxylate
CID 18974051
methyl 5-chloropyridine-2-carboxylate
CID 11298216
ethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol
CID 163274429
methyl 5-(4-methoxyphenyl)pyrazine-2-carboxylate
CID 91754327

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate (CID 126715703) is methyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate is COC(=O)c1ccc(OC(F)(F)CBr)cn1.
What is the InChIKey of methyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate?
The InChIKey is OHAWETLTSYLLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO3/c1-15-8(14)7-3-2-6(4-13-7)16-9(11,12)5-10/h2-4H,5H2,1H3.
What are the key properties of methyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate?
methyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate has a molecular weight of 296.07 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 126715703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).