ethyl 2-(5-bromopyrimidin-2-yl)-2,2-difluoroacetate

C8H7BrF2N2O2 — CID 134338439

IUPACethyl 2-(5-bromopyrimidin-2-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ncc(Br)cn1
InChIInChI=1S/C8H7BrF2N2O2/c1-2-15-7(14)8(10,11)6-12-3-5(9)4-13-6/h3-4H,2H2,1H3
InChIKeyRUTFABKUWJINNT-UHFFFAOYSA-N
MW281.06 g/mol
LogP1.89
Rot. Bonds3

About ethyl 2-(5-bromopyrimidin-2-yl)-2,2-difluoroacetate

ethyl 2-(5-bromopyrimidin-2-yl)-2,2-difluoroacetate (PubChem CID 134338439) has the molecular formula C8H7BrF2N2O2 and a molecular weight of 281.06 g/mol. Its IUPAC name is ethyl 2-(5-bromopyrimidin-2-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(5-bromopyrimidin-2-yl)-2,2-difluoroacetate
PubChem CID134338439
Molecular FormulaC8H7BrF2N2O2
Molecular Weight281.06 g/mol
Exact Mass279.97
IUPAC Nameethyl 2-(5-bromopyrimidin-2-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ncc(Br)cn1
InChIInChI=1S/C8H7BrF2N2O2/c1-2-15-7(14)8(10,11)6-12-3-5(9)4-13-6/h3-4H,2H2,1H3
InChIKeyRUTFABKUWJINNT-UHFFFAOYSA-N
XLogP1.89
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.06
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromopyrimidin-2-yl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(5-bromopyrimidin-2-yl)-2,2-difluoroacetate (CID 134338439) is ethyl 2-(5-bromopyrimidin-2-yl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(5-bromopyrimidin-2-yl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(5-bromopyrimidin-2-yl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ncc(Br)cn1.
What is the InChIKey of ethyl 2-(5-bromopyrimidin-2-yl)-2,2-difluoroacetate?
The InChIKey is RUTFABKUWJINNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2N2O2/c1-2-15-7(14)8(10,11)6-12-3-5(9)4-13-6/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-(5-bromopyrimidin-2-yl)-2,2-difluoroacetate?
ethyl 2-(5-bromopyrimidin-2-yl)-2,2-difluoroacetate has a molecular weight of 281.06 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromopyrimidin-2-yl)-2,2-difluoroacetate is sourced from PubChem (CID 134338439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).