2-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde

C9H9F3N2O2 — CID 83895922

IUPAC2-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde
SMILESCCOc1nc(C(F)(F)F)ncc1CC=O
InChIInChI=1S/C9H9F3N2O2/c1-2-16-7-6(3-4-15)5-13-8(14-7)9(10,11)12/h4-5H,2-3H2,1H3
InChIKeyOBKQTRPVIQVIDO-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.64
Rot. Bonds4

About 2-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde

2-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde (PubChem CID 83895922) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 2-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde
PubChem CID83895922
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name2-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde
SMILESCCOc1nc(C(F)(F)F)ncc1CC=O
InChIInChI=1S/C9H9F3N2O2/c1-2-16-7-6(3-4-15)5-13-8(14-7)9(10,11)12/h4-5H,2-3H2,1H3
InChIKeyOBKQTRPVIQVIDO-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

5-(2-Fluoroethyl)-2,4-dimethoxypyrimidine
CID 91619481
2-(Difluoromethyl)-5-ethyl-4-methoxypyrimidine
CID 121355359
4-(Oxetan-3-ylmethoxy)-5-propan-2-yl-2-(trifluoromethyl)pyrimidine
CID 130210333
2-Cyclopropyl-5-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyrimidine
CID 130210343
5-Tert-butyl-2-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyrimidine
CID 135231332
4-Ethoxy-5-methyl-2-(trifluoromethyl)pyrimidine
CID 142198428
Ethane;5-ethyl-4-methoxy-2-(trifluoromethyl)pyrimidine
CID 168208155
4-Methoxy-5-propan-2-yl-2-(trifluoromethyl)pyrimidine
CID 169699017
2,4-Diethoxy-5-ethylpyrimidine
CID 10035583
2-[4-Methoxy-2-(trifluoromethyl)pyrimidin-5-yl]acetic acid
CID 83824404
2-[4-Methoxy-2-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde
CID 83889196
1-[4-Ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone
CID 83895923

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde?
The IUPAC name of 2-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde (CID 83895922) is 2-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde.
What is the SMILES notation for 2-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde?
The canonical SMILES for 2-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde is CCOc1nc(C(F)(F)F)ncc1CC=O.
What is the InChIKey of 2-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde?
The InChIKey is OBKQTRPVIQVIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-2-16-7-6(3-4-15)5-13-8(14-7)9(10,11)12/h4-5H,2-3H2,1H3.
What are the key properties of 2-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde?
2-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-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-[4-ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]acetaldehyde is sourced from PubChem (CID 83895922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).