ethyl 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylate

C8H9F3N2O2 — CID 150589182

IUPACethyl 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)N=CC=CN1
InChIInChI=1S/C8H9F3N2O2/c1-2-15-6(14)7(8(9,10)11)12-4-3-5-13-7/h3-5,12H,2H2,1H3
InChIKeyIPMPCXUWWACCHY-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.00
Rot. Bonds2

About ethyl 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylate

ethyl 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylate (PubChem CID 150589182) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is ethyl 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylate
PubChem CID150589182
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Nameethyl 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)N=CC=CN1
InChIInChI=1S/C8H9F3N2O2/c1-2-15-6(14)7(8(9,10)11)12-4-3-5-13-7/h3-5,12H,2H2,1H3
InChIKeyIPMPCXUWWACCHY-UHFFFAOYSA-N
XLogP1.00
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-6-(trifluoromethyl)-1H-pyrimidine-2-carboxylate
CID 67283092
methyl 2-methyl-1H-pyrimidine-2-carboxylate
CID 22051117
Ethyl 1,2-dihydropyrimidine-2-carboxylate
CID 130412496
methyl 2-amino-1H-pyrimidine-2-carboxylate
CID 172853441
Methyl 1,2-dihydropyrimidine-2-carboxylate
CID 173468800

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylate?
The IUPAC name of ethyl 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylate (CID 150589182) is ethyl 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylate is CCOC(=O)C1(C(F)(F)F)N=CC=CN1.
What is the InChIKey of ethyl 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylate?
The InChIKey is IPMPCXUWWACCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-2-15-6(14)7(8(9,10)11)12-4-3-5-13-7/h3-5,12H,2H2,1H3.
What are the key properties of ethyl 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylate?
ethyl 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylate has a molecular weight of 222.17 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethyl)-1H-pyrimidine-2-carboxylate is sourced from PubChem (CID 150589182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).