ethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]acetate

C9H9F3N2O2 — CID 121256146

IUPACethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2/c1-2-16-7(15)5-6-3-4-13-8(14-6)9(10,11)12/h3-4H,2,5H2,1H3
InChIKeyCMYCHMHCJKIGMK-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.60
Rot. Bonds3

About ethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]acetate

ethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]acetate (PubChem CID 121256146) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is ethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]acetate
PubChem CID121256146
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Nameethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2/c1-2-16-7(15)5-6-3-4-13-8(14-6)9(10,11)12/h3-4H,2,5H2,1H3
InChIKeyCMYCHMHCJKIGMK-UHFFFAOYSA-N
XLogP1.60
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]acetate (CID 121256146) is ethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]acetate is CCOC(=O)Cc1ccnc(C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]acetate?
The InChIKey is CMYCHMHCJKIGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-2-16-7(15)5-6-3-4-13-8(14-6)9(10,11)12/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]acetate?
ethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]acetate has a molecular weight of 234.18 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]acetate is sourced from PubChem (CID 121256146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).