4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde

C8H7F3N2O2 — CID 139552484

IUPAC4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde
SMILESCc1nc(OCC(F)(F)F)ncc1C=O
InChIInChI=1S/C8H7F3N2O2/c1-5-6(3-14)2-12-7(13-5)15-4-8(9,10)11/h2-3H,4H2,1H3
InChIKeySSXJIBSHUFDOMM-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.54
Rot. Bonds3

About 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde

4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde (PubChem CID 139552484) has the molecular formula C8H7F3N2O2 and a molecular weight of 220.15 g/mol. Its IUPAC name is 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde
PubChem CID139552484
Molecular FormulaC8H7F3N2O2
Molecular Weight220.15 g/mol
Exact Mass220.05
IUPAC Name4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde
SMILESCc1nc(OCC(F)(F)F)ncc1C=O
InChIInChI=1S/C8H7F3N2O2/c1-5-6(3-14)2-12-7(13-5)15-4-8(9,10)11/h2-3H,4H2,1H3
InChIKeySSXJIBSHUFDOMM-UHFFFAOYSA-N
XLogP1.54
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde (CID 139552484) is 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde is Cc1nc(OCC(F)(F)F)ncc1C=O.
What is the InChIKey of 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde?
The InChIKey is SSXJIBSHUFDOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2/c1-5-6(3-14)2-12-7(13-5)15-4-8(9,10)11/h2-3H,4H2,1H3.
What are the key properties of 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde?
4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde has a molecular weight of 220.15 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 139552484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).