ethyl 2-[6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate

C11H12BrF2NO2 — CID 134672914

IUPACethyl 2-[6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ccc(C(F)F)c(CBr)n1
InChIInChI=1S/C11H12BrF2NO2/c1-2-17-10(16)5-7-3-4-8(11(13)14)9(6-12)15-7/h3-4,11H,2,5-6H2,1H3
InChIKeyRVZAQWBTHJPHLQ-UHFFFAOYSA-N
MW308.12 g/mol
LogP3.02
Rot. Bonds5

About ethyl 2-[6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate

ethyl 2-[6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate (PubChem CID 134672914) has the molecular formula C11H12BrF2NO2 and a molecular weight of 308.12 g/mol. Its IUPAC name is ethyl 2-[6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate
PubChem CID134672914
Molecular FormulaC11H12BrF2NO2
Molecular Weight308.12 g/mol
Exact Mass307.00
IUPAC Nameethyl 2-[6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ccc(C(F)F)c(CBr)n1
InChIInChI=1S/C11H12BrF2NO2/c1-2-17-10(16)5-7-3-4-8(11(13)14)9(6-12)15-7/h3-4,11H,2,5-6H2,1H3
InChIKeyRVZAQWBTHJPHLQ-UHFFFAOYSA-N
XLogP3.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 53.02
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

ethyl 2-[6-amino-3-(difluoromethyl)-2-pyridinyl]acetate
CID 134665311
ethyl 2-[6-amino-2-(bromomethyl)-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134684024
ethyl 2-[6-(aminomethyl)-5-bromo-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134686052
ethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 133104435
ethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133101225
ethyl 2-[2-(bromomethyl)-5-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104418
ethyl 2-[4-bromo-6-(bromomethyl)-3-(difluoromethyl)-2-pyridinyl]acetate
CID 134673591
ethyl 2-[5-bromo-6-chloro-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134675410
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 133104625
ethyl 6-(bromomethyl)-3-(difluoromethyl)-5-fluoropyridine-2-carboxylate
CID 133104710
ethyl 2-[6-(aminomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134669121
ethyl 2-(6-bromo-5-fluoro-2-pyridinyl)acetate
CID 133098158

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate (CID 134672914) is ethyl 2-[6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate is CCOC(=O)Cc1ccc(C(F)F)c(CBr)n1.
What is the InChIKey of ethyl 2-[6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate?
The InChIKey is RVZAQWBTHJPHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO2/c1-2-17-10(16)5-7-3-4-8(11(13)14)9(6-12)15-7/h3-4,11H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate?
ethyl 2-[6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate has a molecular weight of 308.12 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 134672914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).