ethyl 2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate

C11H13F3N2O2 — CID 168907768

IUPACethyl 2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate
SMILESCCOC(=O)C(C)Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C11H13F3N2O2/c1-3-18-9(17)7(2)4-8-5-15-10(16-6-8)11(12,13)14/h5-7H,3-4H2,1-2H3
InChIKeyCLTBIZYXYPOIRI-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.24
Rot. Bonds4

About ethyl 2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate

ethyl 2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate (PubChem CID 168907768) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is ethyl 2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate
PubChem CID168907768
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Nameethyl 2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate
SMILESCCOC(=O)C(C)Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C11H13F3N2O2/c1-3-18-9(17)7(2)4-8-5-15-10(16-6-8)11(12,13)14/h5-7H,3-4H2,1-2H3
InChIKeyCLTBIZYXYPOIRI-UHFFFAOYSA-N
XLogP2.24
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate?
The IUPAC name of ethyl 2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate (CID 168907768) is ethyl 2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate is CCOC(=O)C(C)Cc1cnc(C(F)(F)F)nc1.
What is the InChIKey of ethyl 2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate?
The InChIKey is CLTBIZYXYPOIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-3-18-9(17)7(2)4-8-5-15-10(16-6-8)11(12,13)14/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate?
ethyl 2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate has a molecular weight of 262.23 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate is sourced from PubChem (CID 168907768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).