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

C11H6F3IN2O2 — CID 114675881

IUPAC5-iodo-4-[4-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Oc2ccc(C(F)(F)F)cc2)c1I
InChIInChI=1S/C11H6F3IN2O2/c12-11(13,14)6-1-3-7(4-2-6)19-10-8(15)9(18)16-5-17-10/h1-5H,(H,16,17,18)
InChIKeyBVIYWZYZYNLWMG-UHFFFAOYSA-N
MW382.08 g/mol
LogP3.19
Rot. Bonds2

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

5-iodo-4-[4-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one (PubChem CID 114675881) has the molecular formula C11H6F3IN2O2 and a molecular weight of 382.08 g/mol. Its IUPAC name is 5-iodo-4-[4-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[4-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
PubChem CID114675881
Molecular FormulaC11H6F3IN2O2
Molecular Weight382.08 g/mol
Exact Mass381.94
IUPAC Name5-iodo-4-[4-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Oc2ccc(C(F)(F)F)cc2)c1I
InChIInChI=1S/C11H6F3IN2O2/c12-11(13,14)6-1-3-7(4-2-6)19-10-8(15)9(18)16-5-17-10/h1-5H,(H,16,17,18)
InChIKeyBVIYWZYZYNLWMG-UHFFFAOYSA-N
XLogP3.19
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.08
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[4-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[4-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one (CID 114675881) is 5-iodo-4-[4-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[4-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[4-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one is O=c1[nH]cnc(Oc2ccc(C(F)(F)F)cc2)c1I.
What is the InChIKey of 5-iodo-4-[4-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one?
The InChIKey is BVIYWZYZYNLWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3IN2O2/c12-11(13,14)6-1-3-7(4-2-6)19-10-8(15)9(18)16-5-17-10/h1-5H,(H,16,17,18).
What are the key properties of 5-iodo-4-[4-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one?
5-iodo-4-[4-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one has a molecular weight of 382.08 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[4-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 114675881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).