ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate

C11H9BrF2N2O2 — CID 134675175

IUPACethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(Br)ncc(C(F)F)c1C#N
InChIInChI=1S/C11H9BrF2N2O2/c1-2-18-9(17)3-6-7(4-15)8(11(13)14)5-16-10(6)12/h5,11H,2-3H2,1H3
InChIKeyUTHAYBGIMNFLGS-UHFFFAOYSA-N
MW319.11 g/mol
LogP2.76
Rot. Bonds4

About ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate

ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate (PubChem CID 134675175) has the molecular formula C11H9BrF2N2O2 and a molecular weight of 319.11 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
PubChem CID134675175
Molecular FormulaC11H9BrF2N2O2
Molecular Weight319.11 g/mol
Exact Mass317.98
IUPAC Nameethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(Br)ncc(C(F)F)c1C#N
InChIInChI=1S/C11H9BrF2N2O2/c1-2-18-9(17)3-6-7(4-15)8(11(13)14)5-16-10(6)12/h5,11H,2-3H2,1H3
InChIKeyUTHAYBGIMNFLGS-UHFFFAOYSA-N
XLogP2.76
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(bromomethyl)-4-cyano-5-(difluoromethyl)-2-pyridinyl]acetate
CID 133106722
ethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652469
ethyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134684478
ethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate
CID 133106345
ethyl 2-[4-bromo-5-(difluoromethyl)-2-methyl-3-pyridinyl]acetate
CID 134675939
ethyl 2-[2-cyano-3-(difluoromethyl)-6-(hydroxymethyl)phenyl]acetate
CID 134653748
ethyl 2-[3-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 134674392
ethyl 2-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate
CID 171029566
ethyl 3-bromo-4-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 134677909
ethyl 2-[2-bromo-3-cyano-4-(difluoromethyl)phenyl]acetate
CID 134652452
ethyl 2-[3-(chloromethyl)-2-cyano-5-(difluoromethyl)-4-pyridinyl]acetate
CID 133106105
ethyl 2-[3-cyano-2-(difluoromethyl)-5-methoxy-4-pyridinyl]acetate
CID 134686324

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate (CID 134675175) is ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate is CCOC(=O)Cc1c(Br)ncc(C(F)F)c1C#N.
What is the InChIKey of ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate?
The InChIKey is UTHAYBGIMNFLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N2O2/c1-2-18-9(17)3-6-7(4-15)8(11(13)14)5-16-10(6)12/h5,11H,2-3H2,1H3.
What are the key properties of ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate?
ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate has a molecular weight of 319.11 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 134675175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).