ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate

C11H11BrF3NO2 — CID 133104625

IUPACethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CBr)c(F)c(C(F)F)n1
InChIInChI=1S/C11H11BrF3NO2/c1-2-18-8(17)4-7-3-6(5-12)9(13)10(16-7)11(14)15/h3,11H,2,4-5H2,1H3
InChIKeyNGFNNEIGLJQWDY-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.16
Rot. Bonds5

About ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate

ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate (PubChem CID 133104625) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
PubChem CID133104625
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Nameethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CBr)c(F)c(C(F)F)n1
InChIInChI=1S/C11H11BrF3NO2/c1-2-18-8(17)4-7-3-6(5-12)9(13)10(16-7)11(14)15/h3,11H,2,4-5H2,1H3
InChIKeyNGFNNEIGLJQWDY-UHFFFAOYSA-N
XLogP3.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-bromo-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 134673677
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate
CID 133100722
ethyl 2-[3-bromo-6-(bromomethyl)-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134684386
ethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134686113
ethyl 6-(bromomethyl)-2-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 133104718
ethyl 2-[6-bromo-5-(difluoromethyl)-4-fluoro-2-pyridinyl]acetate
CID 134663511
ethyl 2-[4-bromo-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134684376
ethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134674485
ethyl 2-[4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 133090974
ethyl 2-[5-chloro-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 134685508
ethyl 2-[6-bromo-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134682688
2-[6-(bromomethyl)-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid
CID 130082055

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate (CID 133104625) is ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate is CCOC(=O)Cc1cc(CBr)c(F)c(C(F)F)n1.
What is the InChIKey of ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate?
The InChIKey is NGFNNEIGLJQWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c1-2-18-8(17)4-7-3-6(5-12)9(13)10(16-7)11(14)15/h3,11H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate?
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate has a molecular weight of 326.11 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate is sourced from PubChem (CID 133104625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).