ethyl 4,5,6-trifluoropyrimidine-2-carboxylate

C7H5F3N2O2 — CID 66988580

IUPACethyl 4,5,6-trifluoropyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(F)c(F)c(F)n1
InChIInChI=1S/C7H5F3N2O2/c1-2-14-7(13)6-11-4(9)3(8)5(10)12-6/h2H2,1H3
InChIKeyDQRYHTJICHTJNH-UHFFFAOYSA-N
MW206.12 g/mol
LogP1.07
Rot. Bonds2

About ethyl 4,5,6-trifluoropyrimidine-2-carboxylate

ethyl 4,5,6-trifluoropyrimidine-2-carboxylate (PubChem CID 66988580) has the molecular formula C7H5F3N2O2 and a molecular weight of 206.12 g/mol. Its IUPAC name is ethyl 4,5,6-trifluoropyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5,6-trifluoropyrimidine-2-carboxylate
PubChem CID66988580
Molecular FormulaC7H5F3N2O2
Molecular Weight206.12 g/mol
Exact Mass206.03
IUPAC Nameethyl 4,5,6-trifluoropyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(F)c(F)c(F)n1
InChIInChI=1S/C7H5F3N2O2/c1-2-14-7(13)6-11-4(9)3(8)5(10)12-6/h2H2,1H3
InChIKeyDQRYHTJICHTJNH-UHFFFAOYSA-N
XLogP1.07
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.12
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,6-trifluoropyrimidine-2-carboxylate?
The IUPAC name of ethyl 4,5,6-trifluoropyrimidine-2-carboxylate (CID 66988580) is ethyl 4,5,6-trifluoropyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4,5,6-trifluoropyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4,5,6-trifluoropyrimidine-2-carboxylate is CCOC(=O)c1nc(F)c(F)c(F)n1.
What is the InChIKey of ethyl 4,5,6-trifluoropyrimidine-2-carboxylate?
The InChIKey is DQRYHTJICHTJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O2/c1-2-14-7(13)6-11-4(9)3(8)5(10)12-6/h2H2,1H3.
What are the key properties of ethyl 4,5,6-trifluoropyrimidine-2-carboxylate?
ethyl 4,5,6-trifluoropyrimidine-2-carboxylate has a molecular weight of 206.12 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,6-trifluoropyrimidine-2-carboxylate is sourced from PubChem (CID 66988580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).