ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate

C9H8BrF2NO2 — CID 10779083

IUPACethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C9H8BrF2NO2/c1-2-15-8(14)9(11,12)7-4-3-6(10)5-13-7/h3-5H,2H2,1H3
InChIKeyCCNNVRZLXOPTID-UHFFFAOYSA-N
MW280.07 g/mol
LogP2.50
Rot. Bonds3

About ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate

ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate (PubChem CID 10779083) has the molecular formula C9H8BrF2NO2 and a molecular weight of 280.07 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate
PubChem CID10779083
Molecular FormulaC9H8BrF2NO2
Molecular Weight280.07 g/mol
Exact Mass278.97
IUPAC Nameethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C9H8BrF2NO2/c1-2-15-8(14)9(11,12)7-4-3-6(10)5-13-7/h3-5H,2H2,1H3
InChIKeyCCNNVRZLXOPTID-UHFFFAOYSA-N
XLogP2.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.07
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate (CID 10779083) is ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccc(Br)cn1.
What is the InChIKey of ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate?
The InChIKey is CCNNVRZLXOPTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO2/c1-2-15-8(14)9(11,12)7-4-3-6(10)5-13-7/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate?
ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate has a molecular weight of 280.07 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate is sourced from PubChem (CID 10779083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).