ethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate

C11H11BrF3NO2 — CID 133104435

IUPACethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(F)cc(C(F)F)c1CBr
InChIInChI=1S/C11H11BrF3NO2/c1-2-18-10(17)4-8-7(5-12)6(11(14)15)3-9(13)16-8/h3,11H,2,4-5H2,1H3
InChIKeyUMDGZZRHINENQV-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.16
Rot. Bonds5

About ethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate

ethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate (PubChem CID 133104435) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is ethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
PubChem CID133104435
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Nameethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(F)cc(C(F)F)c1CBr
InChIInChI=1S/C11H11BrF3NO2/c1-2-18-10(17)4-8-7(5-12)6(11(14)15)3-9(13)16-8/h3,11H,2,4-5H2,1H3
InChIKeyUMDGZZRHINENQV-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(difluoromethyl)-2,6-difluoro-3-pyridinyl]acetate
CID 134669228
ethyl 2-[2-chloro-4-(difluoromethyl)-6-fluoro-3-pyridinyl]acetate
CID 134661969
ethyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 133104522
ethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134676329
ethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133101225
ethyl 2-[4-bromo-3-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate
CID 134685366
ethyl 2-[6-amino-2-(bromomethyl)-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134684024
ethyl 2-[6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate
CID 134672914
ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate
CID 133104669
ethyl 2-[2-(bromomethyl)-5-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652599
ethyl 2-[4-(difluoromethyl)-2-fluoro-6-methyl-3-pyridinyl]acetate
CID 133104810
ethyl 2-[2,6-dibromo-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134683692

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate (CID 133104435) is ethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate is CCOC(=O)Cc1nc(F)cc(C(F)F)c1CBr.
What is the InChIKey of ethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate?
The InChIKey is UMDGZZRHINENQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c1-2-18-10(17)4-8-7(5-12)6(11(14)15)3-9(13)16-8/h3,11H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate?
ethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-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-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate is sourced from PubChem (CID 133104435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).