2-[6-ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde

C9H9F3N2O2 — CID 83895919

IUPAC2-[6-ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde
SMILESCCOc1cc(CC=O)nc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2/c1-2-16-7-5-6(3-4-15)13-8(14-7)9(10,11)12/h4-5H,2-3H2,1H3
InChIKeyRMGYFIULDFIGRV-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.64
Rot. Bonds4

About 2-[6-ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde

2-[6-ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde (PubChem CID 83895919) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 2-[6-ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6-ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde
PubChem CID83895919
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name2-[6-ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde
SMILESCCOc1cc(CC=O)nc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2/c1-2-16-7-5-6(3-4-15)13-8(14-7)9(10,11)12/h4-5H,2-3H2,1H3
InChIKeyRMGYFIULDFIGRV-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Ethoxy-6-ethylpyrimidin-2-amine
CID 119085413
4-Ethyl-6-(2,2,2-trifluoroethoxy)pyrimidine
CID 57013685
4-[6-[(2R)-butan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71263741
4-(2,2-Difluoroethoxy)-6-ethylpyrimidine
CID 89084421
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde
CID 89407703
2,4-Dimethoxy-6-(2,2,2-trifluoroethyl)pyrimidine
CID 89774049
4-Propan-2-yl-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine
CID 122470194
4-Ethyl-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine
CID 123237567
1-[2-Methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
CID 162524350
1-[2-Methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanamine
CID 162524398
2-Chloro-4-(1,1-difluoroethyl)-6-(2-methoxyethoxy)pyrimidine
CID 170576761
4-Methoxy-6-propan-2-yl-2-(trifluoromethyl)pyrimidine
CID 171556907

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde?
The IUPAC name of 2-[6-ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde (CID 83895919) is 2-[6-ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde.
What is the SMILES notation for 2-[6-ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde?
The canonical SMILES for 2-[6-ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde is CCOc1cc(CC=O)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[6-ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde?
The InChIKey is RMGYFIULDFIGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-2-16-7-5-6(3-4-15)13-8(14-7)9(10,11)12/h4-5H,2-3H2,1H3.
What are the key properties of 2-[6-ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde?
2-[6-ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde has a molecular weight of 234.18 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde is sourced from PubChem (CID 83895919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).