5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

C8H8F3IN2O2 — CID 66310778

IUPAC5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESO=c1c(I)cncn1CCOCC(F)(F)F
InChIInChI=1S/C8H8F3IN2O2/c9-8(10,11)4-16-2-1-14-5-13-3-6(12)7(14)15/h3,5H,1-2,4H2
InChIKeyATKCWNLXATVVSP-UHFFFAOYSA-N
MW348.06 g/mol
LogP1.43
Rot. Bonds4

About 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (PubChem CID 66310778) has the molecular formula C8H8F3IN2O2 and a molecular weight of 348.06 g/mol. Its IUPAC name is 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
PubChem CID66310778
Molecular FormulaC8H8F3IN2O2
Molecular Weight348.06 g/mol
Exact Mass347.96
IUPAC Name5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESO=c1c(I)cncn1CCOCC(F)(F)F
InChIInChI=1S/C8H8F3IN2O2/c9-8(10,11)4-16-2-1-14-5-13-3-6(12)7(14)15/h3,5H,1-2,4H2
InChIKeyATKCWNLXATVVSP-UHFFFAOYSA-N
XLogP1.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.06
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (CID 66310778) is 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is O=c1c(I)cncn1CCOCC(F)(F)F.
What is the InChIKey of 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The InChIKey is ATKCWNLXATVVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3IN2O2/c9-8(10,11)4-16-2-1-14-5-13-3-6(12)7(14)15/h3,5H,1-2,4H2.
What are the key properties of 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one has a molecular weight of 348.06 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66310778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).