4-ethoxy-6-(trifluoromethyl)pyrimidine-5-carbonitrile

C8H6F3N3O — CID 24975441

IUPAC4-ethoxy-6-(trifluoromethyl)pyrimidine-5-carbonitrile
SMILESCCOc1ncnc(C(F)(F)F)c1C#N
InChIInChI=1S/C8H6F3N3O/c1-2-15-7-5(3-12)6(8(9,10)11)13-4-14-7/h4H,2H2,1H3
InChIKeyMNHOWAYFWRLJNE-UHFFFAOYSA-N
MW217.15 g/mol
LogP1.77
Rot. Bonds2

About 4-ethoxy-6-(trifluoromethyl)pyrimidine-5-carbonitrile

4-ethoxy-6-(trifluoromethyl)pyrimidine-5-carbonitrile (PubChem CID 24975441) has the molecular formula C8H6F3N3O and a molecular weight of 217.15 g/mol. Its IUPAC name is 4-ethoxy-6-(trifluoromethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-ethoxy-6-(trifluoromethyl)pyrimidine-5-carbonitrile
PubChem CID24975441
Molecular FormulaC8H6F3N3O
Molecular Weight217.15 g/mol
Exact Mass217.05
IUPAC Name4-ethoxy-6-(trifluoromethyl)pyrimidine-5-carbonitrile
SMILESCCOc1ncnc(C(F)(F)F)c1C#N
InChIInChI=1S/C8H6F3N3O/c1-2-15-7-5(3-12)6(8(9,10)11)13-4-14-7/h4H,2H2,1H3
InChIKeyMNHOWAYFWRLJNE-UHFFFAOYSA-N
XLogP1.77
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-(trifluoromethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-ethoxy-6-(trifluoromethyl)pyrimidine-5-carbonitrile (CID 24975441) is 4-ethoxy-6-(trifluoromethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-ethoxy-6-(trifluoromethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-ethoxy-6-(trifluoromethyl)pyrimidine-5-carbonitrile is CCOc1ncnc(C(F)(F)F)c1C#N.
What is the InChIKey of 4-ethoxy-6-(trifluoromethyl)pyrimidine-5-carbonitrile?
The InChIKey is MNHOWAYFWRLJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O/c1-2-15-7-5(3-12)6(8(9,10)11)13-4-14-7/h4H,2H2,1H3.
What are the key properties of 4-ethoxy-6-(trifluoromethyl)pyrimidine-5-carbonitrile?
4-ethoxy-6-(trifluoromethyl)pyrimidine-5-carbonitrile has a molecular weight of 217.15 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-(trifluoromethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 24975441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).