5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrimidine-2,4-dione

C8H3F9N2O2 — CID 11131320

IUPAC5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C8H3F9N2O2/c9-5(10,2-1-18-4(21)19-3(2)20)6(11,12)7(13,14)8(15,16)17/h1H,(H2,18,19,20,21)
InChIKeyRXUXOXUTRBXSOE-UHFFFAOYSA-N
MW330.11 g/mol
LogP1.99
Rot. Bonds3

About 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrimidine-2,4-dione

5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrimidine-2,4-dione (PubChem CID 11131320) has the molecular formula C8H3F9N2O2 and a molecular weight of 330.11 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrimidine-2,4-dione
PubChem CID11131320
Molecular FormulaC8H3F9N2O2
Molecular Weight330.11 g/mol
Exact Mass330.01
IUPAC Name5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C8H3F9N2O2/c9-5(10,2-1-18-4(21)19-3(2)20)6(11,12)7(13,14)8(15,16)17/h1H,(H2,18,19,20,21)
InChIKeyRXUXOXUTRBXSOE-UHFFFAOYSA-N
XLogP1.99
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.11
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrimidine-2,4-dione (CID 11131320) is 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrimidine-2,4-dione is O=c1[nH]cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrimidine-2,4-dione?
The InChIKey is RXUXOXUTRBXSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F9N2O2/c9-5(10,2-1-18-4(21)19-3(2)20)6(11,12)7(13,14)8(15,16)17/h1H,(H2,18,19,20,21).
What are the key properties of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrimidine-2,4-dione?
5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrimidine-2,4-dione has a molecular weight of 330.11 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11131320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).