5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one

C8H8F3IN2O — CID 115517830

IUPAC5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1CCCC(F)(F)F
InChIInChI=1S/C8H8F3IN2O/c9-8(10,11)2-1-3-14-5-13-4-6(12)7(14)15/h4-5H,1-3H2
InChIKeyYEFWECKGVSCXKI-UHFFFAOYSA-N
MW332.06 g/mol
LogP2.19
Rot. Bonds3

About 5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one

5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one (PubChem CID 115517830) has the molecular formula C8H8F3IN2O and a molecular weight of 332.06 g/mol. Its IUPAC name is 5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
PubChem CID115517830
Molecular FormulaC8H8F3IN2O
Molecular Weight332.06 g/mol
Exact Mass331.96
IUPAC Name5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1CCCC(F)(F)F
InChIInChI=1S/C8H8F3IN2O/c9-8(10,11)2-1-3-14-5-13-4-6(12)7(14)15/h4-5H,1-3H2
InChIKeyYEFWECKGVSCXKI-UHFFFAOYSA-N
XLogP2.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.06
LogP ≤ 52.19
H-Bond Donors ≤ 50
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-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one (CID 115517830) is 5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one is O=c1c(I)cncn1CCCC(F)(F)F.
What is the InChIKey of 5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The InChIKey is YEFWECKGVSCXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3IN2O/c9-8(10,11)2-1-3-14-5-13-4-6(12)7(14)15/h4-5H,1-3H2.
What are the key properties of 5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one has a molecular weight of 332.06 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 115517830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).