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

C8H7F3N2O3 — CID 141072422

IUPAC2-methoxy-4-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde
SMILESCOc1ncc(C=O)c(OCC(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O3/c1-15-7-12-2-5(3-14)6(13-7)16-4-8(9,10)11/h2-3H,4H2,1H3
InChIKeyJNYGAEKTQPHXBY-UHFFFAOYSA-N
MW236.15 g/mol
LogP1.24
Rot. Bonds4

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

2-methoxy-4-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde (PubChem CID 141072422) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 2-methoxy-4-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-methoxy-4-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde
PubChem CID141072422
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name2-methoxy-4-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde
SMILESCOc1ncc(C=O)c(OCC(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O3/c1-15-7-12-2-5(3-14)6(13-7)16-4-8(9,10)11/h2-3H,4H2,1H3
InChIKeyJNYGAEKTQPHXBY-UHFFFAOYSA-N
XLogP1.24
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-methoxy-4-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde (CID 141072422) is 2-methoxy-4-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-methoxy-4-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-methoxy-4-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde is COc1ncc(C=O)c(OCC(F)(F)F)n1.
What is the InChIKey of 2-methoxy-4-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde?
The InChIKey is JNYGAEKTQPHXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c1-15-7-12-2-5(3-14)6(13-7)16-4-8(9,10)11/h2-3H,4H2,1H3.
What are the key properties of 2-methoxy-4-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde?
2-methoxy-4-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde has a molecular weight of 236.15 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 141072422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).