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

C11H13F3N2O2 — CID 68846459

IUPACethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoate
SMILESCCOC(=O)CCCc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O2/c1-2-18-10(17)5-3-4-9-15-7-6-8(16-9)11(12,13)14/h6-7H,2-5H2,1H3
InChIKeyCPKXCFFGHRAZCE-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.38
Rot. Bonds5

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

ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoate (PubChem CID 68846459) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoate
PubChem CID68846459
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Nameethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoate
SMILESCCOC(=O)CCCc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O2/c1-2-18-10(17)5-3-4-9-15-7-6-8(16-9)11(12,13)14/h6-7H,2-5H2,1H3
InChIKeyCPKXCFFGHRAZCE-UHFFFAOYSA-N
XLogP2.38
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoate?
The IUPAC name of ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoate (CID 68846459) is ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoate?
The canonical SMILES for ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoate is CCOC(=O)CCCc1nccc(C(F)(F)F)n1.
What is the InChIKey of ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoate?
The InChIKey is CPKXCFFGHRAZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-2-18-10(17)5-3-4-9-15-7-6-8(16-9)11(12,13)14/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoate?
ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoate has a molecular weight of 262.23 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoate is sourced from PubChem (CID 68846459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).