5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C9H2F12N2O2 — CID 152570293

IUPAC5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C9H2F12N2O2/c10-5(11,7(15,16)8(17,18)9(19,20)21)1-2(6(12,13)14)22-4(25)23-3(1)24/h(H2,22,23,24,25)
InChIKeyYRILDMJDCVODQX-UHFFFAOYSA-N
MW398.10 g/mol
LogP3.01
Rot. Bonds3

About 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 152570293) has the molecular formula C9H2F12N2O2 and a molecular weight of 398.10 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID152570293
Molecular FormulaC9H2F12N2O2
Molecular Weight398.10 g/mol
Exact Mass397.99
IUPAC Name5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C9H2F12N2O2/c10-5(11,7(15,16)8(17,18)9(19,20)21)1-2(6(12,13)14)22-4(25)23-3(1)24/h(H2,22,23,24,25)
InChIKeyYRILDMJDCVODQX-UHFFFAOYSA-N
XLogP3.01
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.10
LogP ≤ 53.01
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)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 152570293) is 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is O=c1[nH]c(C(F)(F)F)c(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)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is YRILDMJDCVODQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F12N2O2/c10-5(11,7(15,16)8(17,18)9(19,20)21)1-2(6(12,13)14)22-4(25)23-3(1)24/h(H2,22,23,24,25).
What are the key properties of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 398.10 g/mol, XLogP of 3.01, 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)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 152570293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).