ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]propanoate

C11H10F3N3O2 — CID 113428132

IUPACethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]propanoate
SMILESCCOC(=O)C(C)(C#N)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H10F3N3O2/c1-3-19-9(18)10(2,6-15)8-16-5-4-7(17-8)11(12,13)14/h4-5H,3H2,1-2H3
InChIKeyNFIGEUYOISKNDU-UHFFFAOYSA-N
MW273.21 g/mol
LogP1.84
Rot. Bonds3

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

ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]propanoate (PubChem CID 113428132) has the molecular formula C11H10F3N3O2 and a molecular weight of 273.21 g/mol. Its IUPAC name is ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]propanoate
PubChem CID113428132
Molecular FormulaC11H10F3N3O2
Molecular Weight273.21 g/mol
Exact Mass273.07
IUPAC Nameethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]propanoate
SMILESCCOC(=O)C(C)(C#N)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H10F3N3O2/c1-3-19-9(18)10(2,6-15)8-16-5-4-7(17-8)11(12,13)14/h4-5H,3H2,1-2H3
InChIKeyNFIGEUYOISKNDU-UHFFFAOYSA-N
XLogP1.84
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]propanoate?
The IUPAC name of ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]propanoate (CID 113428132) is ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]propanoate.
What is the SMILES notation for ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]propanoate?
The canonical SMILES for ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]propanoate is CCOC(=O)C(C)(C#N)c1nccc(C(F)(F)F)n1.
What is the InChIKey of ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]propanoate?
The InChIKey is NFIGEUYOISKNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2/c1-3-19-9(18)10(2,6-15)8-16-5-4-7(17-8)11(12,13)14/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]propanoate?
ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]propanoate has a molecular weight of 273.21 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]propanoate is sourced from PubChem (CID 113428132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).