ethyl 2-(5-bromo-4-methylpyrimidin-2-yl)-2,2-difluoroacetate

C9H9BrF2N2O2 — CID 153323974

IUPACethyl 2-(5-bromo-4-methylpyrimidin-2-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ncc(Br)c(C)n1
InChIInChI=1S/C9H9BrF2N2O2/c1-3-16-8(15)9(11,12)7-13-4-6(10)5(2)14-7/h4H,3H2,1-2H3
InChIKeyQZHCDWVZKAUDBK-UHFFFAOYSA-N
MW295.08 g/mol
LogP2.20
Rot. Bonds3

About ethyl 2-(5-bromo-4-methylpyrimidin-2-yl)-2,2-difluoroacetate

ethyl 2-(5-bromo-4-methylpyrimidin-2-yl)-2,2-difluoroacetate (PubChem CID 153323974) has the molecular formula C9H9BrF2N2O2 and a molecular weight of 295.08 g/mol. Its IUPAC name is ethyl 2-(5-bromo-4-methylpyrimidin-2-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-4-methylpyrimidin-2-yl)-2,2-difluoroacetate
PubChem CID153323974
Molecular FormulaC9H9BrF2N2O2
Molecular Weight295.08 g/mol
Exact Mass293.98
IUPAC Nameethyl 2-(5-bromo-4-methylpyrimidin-2-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ncc(Br)c(C)n1
InChIInChI=1S/C9H9BrF2N2O2/c1-3-16-8(15)9(11,12)7-13-4-6(10)5(2)14-7/h4H,3H2,1-2H3
InChIKeyQZHCDWVZKAUDBK-UHFFFAOYSA-N
XLogP2.20
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.08
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate
CID 163409906
ethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 171029018
ethyl 2-methyl-2-(5-methylpyrimidin-2-yl)propanoate
CID 143018916
ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097921
ethyl 2-(4-bromothiophen-2-yl)-2,2-difluoroacetate
CID 166132555
ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate
CID 107923908
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
(5-bromo-2-methylpyrimidin-4-yl) ethyl carbonate
CID 23177790
ethyl 2-(4-ethoxyphenyl)-2,2-difluoroacetate
CID 62395381
ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 134685359
ethyl 2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylate
CID 102972538
ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate
CID 170947614

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-4-methylpyrimidin-2-yl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(5-bromo-4-methylpyrimidin-2-yl)-2,2-difluoroacetate (CID 153323974) is ethyl 2-(5-bromo-4-methylpyrimidin-2-yl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(5-bromo-4-methylpyrimidin-2-yl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(5-bromo-4-methylpyrimidin-2-yl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ncc(Br)c(C)n1.
What is the InChIKey of ethyl 2-(5-bromo-4-methylpyrimidin-2-yl)-2,2-difluoroacetate?
The InChIKey is QZHCDWVZKAUDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2N2O2/c1-3-16-8(15)9(11,12)7-13-4-6(10)5(2)14-7/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-(5-bromo-4-methylpyrimidin-2-yl)-2,2-difluoroacetate?
ethyl 2-(5-bromo-4-methylpyrimidin-2-yl)-2,2-difluoroacetate has a molecular weight of 295.08 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-4-methylpyrimidin-2-yl)-2,2-difluoroacetate is sourced from PubChem (CID 153323974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).