4-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one

C11H5F4IN2O2 — CID 102747304

IUPAC4-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Oc2ccc(F)c(C(F)(F)F)c2)c1I
InChIInChI=1S/C11H5F4IN2O2/c12-7-2-1-5(3-6(7)11(13,14)15)20-10-8(16)9(19)17-4-18-10/h1-4H,(H,17,18,19)
InChIKeyNMJHERXKOSEQLM-UHFFFAOYSA-N
MW400.07 g/mol
LogP3.32
Rot. Bonds2

About 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one

4-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one (PubChem CID 102747304) has the molecular formula C11H5F4IN2O2 and a molecular weight of 400.07 g/mol. Its IUPAC name is 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one
PubChem CID102747304
Molecular FormulaC11H5F4IN2O2
Molecular Weight400.07 g/mol
Exact Mass399.93
IUPAC Name4-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Oc2ccc(F)c(C(F)(F)F)c2)c1I
InChIInChI=1S/C11H5F4IN2O2/c12-7-2-1-5(3-6(7)11(13,14)15)20-10-8(16)9(19)17-4-18-10/h1-4H,(H,17,18,19)
InChIKeyNMJHERXKOSEQLM-UHFFFAOYSA-N
XLogP3.32
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.07
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one (CID 102747304) is 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(Oc2ccc(F)c(C(F)(F)F)c2)c1I.
What is the InChIKey of 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is NMJHERXKOSEQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F4IN2O2/c12-7-2-1-5(3-6(7)11(13,14)15)20-10-8(16)9(19)17-4-18-10/h1-4H,(H,17,18,19).
What are the key properties of 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one?
4-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 400.07 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 102747304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).