ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate

C11H11BrF3NO2 — CID 133104427

IUPACethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(C(F)F)c(CBr)c1F
InChIInChI=1S/C11H11BrF3NO2/c1-2-18-8(17)3-6-5-16-10(11(14)15)7(4-12)9(6)13/h5,11H,2-4H2,1H3
InChIKeyTYRWCKAFDNFYJV-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.16
Rot. Bonds5

About ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate

ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate (PubChem CID 133104427) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
PubChem CID133104427
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Nameethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(C(F)F)c(CBr)c1F
InChIInChI=1S/C11H11BrF3NO2/c1-2-18-8(17)3-6-5-16-10(11(14)15)7(4-12)9(6)13/h5,11H,2-4H2,1H3
InChIKeyTYRWCKAFDNFYJV-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'}

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Related Compounds

ethyl 2-[4-(bromomethyl)-5-(difluoromethyl)-6-fluoro-3-pyridinyl]acetate
CID 133104106
ethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134686476
ethyl 2-[5-(bromomethyl)-4-chloro-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134686280
ethyl 2-[5-(bromomethyl)-6-chloro-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134672291
ethyl 2-[4,5-dichloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134676981
ethyl 2-[2-(bromomethyl)-5-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104418
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668311
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133102379
ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134684866
ethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134674682
ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 133104108
ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133101951

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate (CID 133104427) is ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(C(F)F)c(CBr)c1F.
What is the InChIKey of ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate?
The InChIKey is TYRWCKAFDNFYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c1-2-18-8(17)3-6-5-16-10(11(14)15)7(4-12)9(6)13/h5,11H,2-4H2,1H3.
What are the key properties of ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate?
ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-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-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate is sourced from PubChem (CID 133104427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).