5-fluoro-1H-pyrimidine-2,4-dione;2,2,2-trifluoroethanol

C6H6F4N2O3 — CID 91990152

IUPAC5-fluoro-1H-pyrimidine-2,4-dione;2,2,2-trifluoroethanol
SMILESO=c1[nH]cc(F)c(=O)[nH]1.OCC(F)(F)F
InChIInChI=1S/C4H3FN2O2.C2H3F3O/c5-2-1-6-4(9)7-3(2)8;3-2(4,5)1-6/h1H,(H2,6,7,8,9);6H,1H2
InChIKeyXBBLMQSGSANZSF-UHFFFAOYSA-N
MW230.12 g/mol
LogP-0.26
Rot. Bonds

About 5-fluoro-1H-pyrimidine-2,4-dione;2,2,2-trifluoroethanol

5-fluoro-1H-pyrimidine-2,4-dione;2,2,2-trifluoroethanol (PubChem CID 91990152) has the molecular formula C6H6F4N2O3 and a molecular weight of 230.12 g/mol. Its IUPAC name is 5-fluoro-1H-pyrimidine-2,4-dione;2,2,2-trifluoroethanol.

Molecular Properties

Compound Name5-fluoro-1H-pyrimidine-2,4-dione;2,2,2-trifluoroethanol
PubChem CID91990152
Molecular FormulaC6H6F4N2O3
Molecular Weight230.12 g/mol
Exact Mass230.03
IUPAC Name5-fluoro-1H-pyrimidine-2,4-dione;2,2,2-trifluoroethanol
SMILESO=c1[nH]cc(F)c(=O)[nH]1.OCC(F)(F)F
InChIInChI=1S/C4H3FN2O2.C2H3F3O/c5-2-1-6-4(9)7-3(2)8;3-2(4,5)1-6/h1H,(H2,6,7,8,9);6H,1H2
InChIKeyXBBLMQSGSANZSF-UHFFFAOYSA-N
XLogP-0.26
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.12
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1H-pyrimidine-2,4-dione;2,2,2-trifluoroethanol?
The IUPAC name of 5-fluoro-1H-pyrimidine-2,4-dione;2,2,2-trifluoroethanol (CID 91990152) is 5-fluoro-1H-pyrimidine-2,4-dione;2,2,2-trifluoroethanol.
What is the SMILES notation for 5-fluoro-1H-pyrimidine-2,4-dione;2,2,2-trifluoroethanol?
The canonical SMILES for 5-fluoro-1H-pyrimidine-2,4-dione;2,2,2-trifluoroethanol is O=c1[nH]cc(F)c(=O)[nH]1.OCC(F)(F)F.
What is the InChIKey of 5-fluoro-1H-pyrimidine-2,4-dione;2,2,2-trifluoroethanol?
The InChIKey is XBBLMQSGSANZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3FN2O2.C2H3F3O/c5-2-1-6-4(9)7-3(2)8;3-2(4,5)1-6/h1H,(H2,6,7,8,9);6H,1H2.
What are the key properties of 5-fluoro-1H-pyrimidine-2,4-dione;2,2,2-trifluoroethanol?
5-fluoro-1H-pyrimidine-2,4-dione;2,2,2-trifluoroethanol has a molecular weight of 230.12 g/mol, XLogP of -0.26, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1H-pyrimidine-2,4-dione;2,2,2-trifluoroethanol is sourced from PubChem (CID 91990152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).