ethyl 3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate

C13H17F3N2O2 — CID 14718715

IUPACethyl 3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
SMILESCCOC(=O)C(c1cnc(C(F)(F)F)nc1)C(C)(C)C
InChIInChI=1S/C13H17F3N2O2/c1-5-20-10(19)9(12(2,3)4)8-6-17-11(18-7-8)13(14,15)16/h6-7,9H,5H2,1-4H3
InChIKeyBPUCPDXSSMFEEJ-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.19
Rot. Bonds3

About ethyl 3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate

ethyl 3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate (PubChem CID 14718715) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
PubChem CID14718715
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Nameethyl 3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
SMILESCCOC(=O)C(c1cnc(C(F)(F)F)nc1)C(C)(C)C
InChIInChI=1S/C13H17F3N2O2/c1-5-20-10(19)9(12(2,3)4)8-6-17-11(18-7-8)13(14,15)16/h6-7,9H,5H2,1-4H3
InChIKeyBPUCPDXSSMFEEJ-UHFFFAOYSA-N
XLogP3.19
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate (CID 14718715) is ethyl 3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate is CCOC(=O)C(c1cnc(C(F)(F)F)nc1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate?
The InChIKey is BPUCPDXSSMFEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-5-20-10(19)9(12(2,3)4)8-6-17-11(18-7-8)13(14,15)16/h6-7,9H,5H2,1-4H3.
What are the key properties of ethyl 3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate?
ethyl 3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate has a molecular weight of 290.29 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate is sourced from PubChem (CID 14718715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).