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

C11H9BrF2N2O2 — CID 171029566

IUPACethyl 2-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C#N)cnc(C(F)F)c1Br
InChIInChI=1S/C11H9BrF2N2O2/c1-2-18-8(17)3-7-6(4-15)5-16-10(9(7)12)11(13)14/h5,11H,2-3H2,1H3
InChIKeyDEBQAGTTWNTHMJ-UHFFFAOYSA-N
MW319.11 g/mol
LogP2.76
Rot. Bonds4

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

ethyl 2-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate (PubChem CID 171029566) has the molecular formula C11H9BrF2N2O2 and a molecular weight of 319.11 g/mol. Its IUPAC name is ethyl 2-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate
PubChem CID171029566
Molecular FormulaC11H9BrF2N2O2
Molecular Weight319.11 g/mol
Exact Mass317.98
IUPAC Nameethyl 2-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C#N)cnc(C(F)F)c1Br
InChIInChI=1S/C11H9BrF2N2O2/c1-2-18-8(17)3-7-6(4-15)5-16-10(9(7)12)11(13)14/h5,11H,2-3H2,1H3
InChIKeyDEBQAGTTWNTHMJ-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

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Related Compounds

ethyl 2-[5-amino-3-bromo-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134669258
ethyl 2-[3-bromo-2-(difluoromethyl)-5-methyl-4-pyridinyl]acetate
CID 134675934
ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate
CID 133107397
ethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate
CID 134676476
ethyl 2-[3-amino-5-cyano-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134662400
ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134675175
ethyl 2-[3-cyano-2-(difluoromethyl)-5-methoxy-4-pyridinyl]acetate
CID 134686324
ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 134685359
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
ethyl 2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate
CID 134684413
ethyl 2-[5-(bromomethyl)-4-chloro-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134686280
ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate
CID 134638498

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate (CID 171029566) is ethyl 2-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1c(C#N)cnc(C(F)F)c1Br.
What is the InChIKey of ethyl 2-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate?
The InChIKey is DEBQAGTTWNTHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N2O2/c1-2-18-8(17)3-7-6(4-15)5-16-10(9(7)12)11(13)14/h5,11H,2-3H2,1H3.
What are the key properties of ethyl 2-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[3-bromo-5-cyano-2-(difluoromethyl)-4-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-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 171029566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).