1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione

C8H9F3N2O3 — CID 63810752

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCOCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C8H9F3N2O3/c9-8(10,11)5-16-4-3-13-2-1-6(14)12-7(13)15/h1-2H,3-5H2,(H,12,14,15)
InChIKeySXVGSCTUFUXFBQ-UHFFFAOYSA-N
MW238.16 g/mol
LogP0.12
Rot. Bonds4

About 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione

1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione (PubChem CID 63810752) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
PubChem CID63810752
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCOCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C8H9F3N2O3/c9-8(10,11)5-16-4-3-13-2-1-6(14)12-7(13)15/h1-2H,3-5H2,(H,12,14,15)
InChIKeySXVGSCTUFUXFBQ-UHFFFAOYSA-N
XLogP0.12
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione (CID 63810752) is 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione is O=c1ccn(CCOCC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
The InChIKey is SXVGSCTUFUXFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c9-8(10,11)5-16-4-3-13-2-1-6(14)12-7(13)15/h1-2H,3-5H2,(H,12,14,15).
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione has a molecular weight of 238.16 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 63810752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).