[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate

C9H7F3N2O3 — CID 175621469

IUPAC[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate
SMILESCC(=O)OCc1cc(C=O)nc(C(F)(F)F)n1
InChIInChI=1S/C9H7F3N2O3/c1-5(16)17-4-7-2-6(3-15)13-8(14-7)9(10,11)12/h2-3H,4H2,1H3
InChIKeyXPLZSYFNPRROEA-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.37
Rot. Bonds3

About [6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate

[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate (PubChem CID 175621469) has the molecular formula C9H7F3N2O3 and a molecular weight of 248.16 g/mol. Its IUPAC name is [6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate.

Molecular Properties

Compound Name[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate
PubChem CID175621469
Molecular FormulaC9H7F3N2O3
Molecular Weight248.16 g/mol
Exact Mass248.04
IUPAC Name[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate
SMILESCC(=O)OCc1cc(C=O)nc(C(F)(F)F)n1
InChIInChI=1S/C9H7F3N2O3/c1-5(16)17-4-7-2-6(3-15)13-8(14-7)9(10,11)12/h2-3H,4H2,1H3
InChIKeyXPLZSYFNPRROEA-UHFFFAOYSA-N
XLogP1.37
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.37
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 [6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate?
The IUPAC name of [6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate (CID 175621469) is [6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate.
What is the SMILES notation for [6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate?
The canonical SMILES for [6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate is CC(=O)OCc1cc(C=O)nc(C(F)(F)F)n1.
What is the InChIKey of [6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate?
The InChIKey is XPLZSYFNPRROEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O3/c1-5(16)17-4-7-2-6(3-15)13-8(14-7)9(10,11)12/h2-3H,4H2,1H3.
What are the key properties of [6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate?
[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate has a molecular weight of 248.16 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]methyl acetate is sourced from PubChem (CID 175621469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).