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

C10H8F3N3O2 — CID 113427998

IUPACethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate
SMILESCCOC(=O)C(C#N)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C10H8F3N3O2/c1-2-18-9(17)6(5-14)8-15-4-3-7(16-8)10(11,12)13/h3-4,6H,2H2,1H3
InChIKeyMFTJKUQNYQPDKA-UHFFFAOYSA-N
MW259.19 g/mol
LogP1.67
Rot. Bonds3

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

ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate (PubChem CID 113427998) has the molecular formula C10H8F3N3O2 and a molecular weight of 259.19 g/mol. Its IUPAC name is ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate
PubChem CID113427998
Molecular FormulaC10H8F3N3O2
Molecular Weight259.19 g/mol
Exact Mass259.06
IUPAC Nameethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate
SMILESCCOC(=O)C(C#N)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C10H8F3N3O2/c1-2-18-9(17)6(5-14)8-15-4-3-7(16-8)10(11,12)13/h3-4,6H,2H2,1H3
InChIKeyMFTJKUQNYQPDKA-UHFFFAOYSA-N
XLogP1.67
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate?
The IUPAC name of ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate (CID 113427998) is ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate is CCOC(=O)C(C#N)c1nccc(C(F)(F)F)n1.
What is the InChIKey of ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate?
The InChIKey is MFTJKUQNYQPDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2/c1-2-18-9(17)6(5-14)8-15-4-3-7(16-8)10(11,12)13/h3-4,6H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate?
ethyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate has a molecular weight of 259.19 g/mol, XLogP of 1.67, 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]acetate is sourced from PubChem (CID 113427998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).