methyl 2-(3-bromo-2-fluoro-4-pyridinyl)acetate

C8H7BrFNO2 — CID 130836925

IUPACmethyl 2-(3-bromo-2-fluoro-4-pyridinyl)acetate
SMILESCOC(=O)Cc1ccnc(F)c1Br
InChIInChI=1S/C8H7BrFNO2/c1-13-6(12)4-5-2-3-11-8(10)7(5)9/h2-3H,4H2,1H3
InChIKeyBFMGZGNDNHFFGT-UHFFFAOYSA-N
MW248.05 g/mol
LogP1.70
Rot. Bonds2

About methyl 2-(3-bromo-2-fluoro-4-pyridinyl)acetate

methyl 2-(3-bromo-2-fluoro-4-pyridinyl)acetate (PubChem CID 130836925) has the molecular formula C8H7BrFNO2 and a molecular weight of 248.05 g/mol. Its IUPAC name is methyl 2-(3-bromo-2-fluoro-4-pyridinyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-2-fluoro-4-pyridinyl)acetate
PubChem CID130836925
Molecular FormulaC8H7BrFNO2
Molecular Weight248.05 g/mol
Exact Mass246.96
IUPAC Namemethyl 2-(3-bromo-2-fluoro-4-pyridinyl)acetate
SMILESCOC(=O)Cc1ccnc(F)c1Br
InChIInChI=1S/C8H7BrFNO2/c1-13-6(12)4-5-2-3-11-8(10)7(5)9/h2-3H,4H2,1H3
InChIKeyBFMGZGNDNHFFGT-UHFFFAOYSA-N
XLogP1.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.05
LogP ≤ 51.70
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 2-(3-bromo-2-chloro-4-pyridinyl)acetate
CID 130923502
methyl 2-(2-bromo-3-hydroxy-4-pyridinyl)acetate
CID 54401344
methyl 2-(3-bromo-2,4-difluorophenyl)acetate
CID 131171218
methyl 2-[4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 133091160
methyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate
CID 131030120
methyl 2-[3-bromo-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
CID 134674264
methyl 2-(6-bromo-4-fluoro-3-pyridinyl)acetate
CID 130776518
methyl 2-(3-bromo-2-fluoro-4-methylphenyl)acetate
CID 171015076
methyl 2-(3-amino-2-methyl-4-pyridinyl)acetate
CID 130681269
methyl 2-(2-amino-3-methyl-4-pyridinyl)acetate
CID 130867118
methyl 2-[3-(difluoromethyl)-4-fluoro-2-pyridinyl]acetate
CID 133091158
methyl 2-(5-bromo-2-fluoro-4-pyridinyl)acetate
CID 131074156

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-2-fluoro-4-pyridinyl)acetate?
The IUPAC name of methyl 2-(3-bromo-2-fluoro-4-pyridinyl)acetate (CID 130836925) is methyl 2-(3-bromo-2-fluoro-4-pyridinyl)acetate.
What is the SMILES notation for methyl 2-(3-bromo-2-fluoro-4-pyridinyl)acetate?
The canonical SMILES for methyl 2-(3-bromo-2-fluoro-4-pyridinyl)acetate is COC(=O)Cc1ccnc(F)c1Br.
What is the InChIKey of methyl 2-(3-bromo-2-fluoro-4-pyridinyl)acetate?
The InChIKey is BFMGZGNDNHFFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO2/c1-13-6(12)4-5-2-3-11-8(10)7(5)9/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(3-bromo-2-fluoro-4-pyridinyl)acetate?
methyl 2-(3-bromo-2-fluoro-4-pyridinyl)acetate has a molecular weight of 248.05 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-2-fluoro-4-pyridinyl)acetate is sourced from PubChem (CID 130836925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).