5-fluoro-4-(trifluoromethyl)-1H-pyrimidin-6-one

C5H2F4N2O — CID 151251297

IUPAC5-fluoro-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)(F)F)c1F
InChIInChI=1S/C5H2F4N2O/c6-2-3(5(7,8)9)10-1-11-4(2)12/h1H,(H,10,11,12)
InChIKeyNSJPPQXGYFGCJA-UHFFFAOYSA-N
MW182.08 g/mol
LogP0.93
Rot. Bonds

About 5-fluoro-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-fluoro-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 151251297) has the molecular formula C5H2F4N2O and a molecular weight of 182.08 g/mol. Its IUPAC name is 5-fluoro-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-fluoro-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID151251297
Molecular FormulaC5H2F4N2O
Molecular Weight182.08 g/mol
Exact Mass182.01
IUPAC Name5-fluoro-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)(F)F)c1F
InChIInChI=1S/C5H2F4N2O/c6-2-3(5(7,8)9)10-1-11-4(2)12/h1H,(H,10,11,12)
InChIKeyNSJPPQXGYFGCJA-UHFFFAOYSA-N
XLogP0.93
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.08
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-fluoro-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 151251297) is 5-fluoro-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-fluoro-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-fluoro-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(C(F)(F)F)c1F.
What is the InChIKey of 5-fluoro-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is NSJPPQXGYFGCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F4N2O/c6-2-3(5(7,8)9)10-1-11-4(2)12/h1H,(H,10,11,12).
What are the key properties of 5-fluoro-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-fluoro-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 182.08 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 151251297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).