ethyl 4-prop-2-enoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate

C11H11F3N2O3 — CID 139998571

IUPACethyl 4-prop-2-enoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESC=CCOc1nc(C(F)(F)F)ncc1C(=O)OCC
InChIInChI=1S/C11H11F3N2O3/c1-3-5-19-8-7(9(17)18-4-2)6-15-10(16-8)11(12,13)14/h3,6H,1,4-5H2,2H3
InChIKeyMKCZYCPGVRFATE-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.24
Rot. Bonds5

About ethyl 4-prop-2-enoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 4-prop-2-enoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 139998571) has the molecular formula C11H11F3N2O3 and a molecular weight of 276.21 g/mol. Its IUPAC name is ethyl 4-prop-2-enoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-prop-2-enoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID139998571
Molecular FormulaC11H11F3N2O3
Molecular Weight276.21 g/mol
Exact Mass276.07
IUPAC Nameethyl 4-prop-2-enoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESC=CCOc1nc(C(F)(F)F)ncc1C(=O)OCC
InChIInChI=1S/C11H11F3N2O3/c1-3-5-19-8-7(9(17)18-4-2)6-15-10(16-8)11(12,13)14/h3,6H,1,4-5H2,2H3
InChIKeyMKCZYCPGVRFATE-UHFFFAOYSA-N
XLogP2.24
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-Methoxy-2-methylpyrimidine-5-carboxylic acid
CID 12828958
Ethyl 2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 21936133
Ethyl 4-ethoxy-2-methylpyrimidine-5-carboxylate
CID 12318268
Ethyl 4-ethoxypyrimidine-5-carboxylate
CID 16637777
4-Ethoxy-2-trifluoromethyl-pyrimidine-5-carboxylic acid ethyl ester
CID 68580627
4-Methoxy-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 83890413
4-Ethoxy-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 83896941
N-cyclopropyl-4-ethoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 85989912
Ethyl-4-methoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 85989917
Ethyl 4-octoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 85989918
4-Prop-2-enoxy-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 85989922
4-Octoxy-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 85989923

Frequently Asked Questions

What is the IUPAC name of ethyl 4-prop-2-enoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-prop-2-enoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate (CID 139998571) is ethyl 4-prop-2-enoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-prop-2-enoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-prop-2-enoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate is C=CCOc1nc(C(F)(F)F)ncc1C(=O)OCC.
What is the InChIKey of ethyl 4-prop-2-enoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is MKCZYCPGVRFATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3/c1-3-5-19-8-7(9(17)18-4-2)6-15-10(16-8)11(12,13)14/h3,6H,1,4-5H2,2H3.
What are the key properties of ethyl 4-prop-2-enoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 4-prop-2-enoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 276.21 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-prop-2-enoxy-2-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 139998571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).