6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-4-carbaldehyde

C9H9F3N2O2 — CID 103476539

IUPAC6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-4-carbaldehyde
SMILESCc1cc(C=O)nc(COCC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2/c1-6-2-7(3-15)14-8(13-6)4-16-5-9(10,11)12/h2-3H,4-5H2,1H3
InChIKeyMTBMXOSVVMWBJU-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.68
Rot. Bonds4

About 6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-4-carbaldehyde

6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-4-carbaldehyde (PubChem CID 103476539) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-4-carbaldehyde
PubChem CID103476539
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-4-carbaldehyde
SMILESCc1cc(C=O)nc(COCC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2/c1-6-2-7(3-15)14-8(13-6)4-16-5-9(10,11)12/h2-3H,4-5H2,1H3
InChIKeyMTBMXOSVVMWBJU-UHFFFAOYSA-N
XLogP1.68
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.68
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 6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-4-carbaldehyde?
The IUPAC name of 6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-4-carbaldehyde (CID 103476539) is 6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-4-carbaldehyde is Cc1cc(C=O)nc(COCC(F)(F)F)n1.
What is the InChIKey of 6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-4-carbaldehyde?
The InChIKey is MTBMXOSVVMWBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-6-2-7(3-15)14-8(13-6)4-16-5-9(10,11)12/h2-3H,4-5H2,1H3.
What are the key properties of 6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-4-carbaldehyde?
6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-4-carbaldehyde has a molecular weight of 234.18 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 103476539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).