4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one

C8H9F3N2O2 — CID 103241918

IUPAC4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
SMILESO=c1cc(OCCCC(F)(F)F)nc[nH]1
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)2-1-3-15-7-4-6(14)12-5-13-7/h4-5H,1-3H2,(H,12,13,14)
InChIKeyRZVLNXSCZFEINY-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.49
Rot. Bonds4

About 4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one

4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one (PubChem CID 103241918) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
PubChem CID103241918
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
SMILESO=c1cc(OCCCC(F)(F)F)nc[nH]1
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)2-1-3-15-7-4-6(14)12-5-13-7/h4-5H,1-3H2,(H,12,13,14)
InChIKeyRZVLNXSCZFEINY-UHFFFAOYSA-N
XLogP1.49
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
The IUPAC name of 4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one (CID 103241918) is 4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one is O=c1cc(OCCCC(F)(F)F)nc[nH]1.
What is the InChIKey of 4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
The InChIKey is RZVLNXSCZFEINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)2-1-3-15-7-4-6(14)12-5-13-7/h4-5H,1-3H2,(H,12,13,14).
What are the key properties of 4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one has a molecular weight of 222.17 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103241918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).