4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one

C11H7F3N2O2 — CID 136692774

IUPAC4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccc(OC(F)(F)F)c2)nc[nH]1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)18-8-3-1-2-7(4-8)9-5-10(17)16-6-15-9/h1-6H,(H,15,16,17)
InChIKeyNDERIJPVMFGVQX-UHFFFAOYSA-N
MW256.18 g/mol
LogP2.34
Rot. Bonds2

About 4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one

4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one (PubChem CID 136692774) has the molecular formula C11H7F3N2O2 and a molecular weight of 256.18 g/mol. Its IUPAC name is 4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
PubChem CID136692774
Molecular FormulaC11H7F3N2O2
Molecular Weight256.18 g/mol
Exact Mass256.05
IUPAC Name4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccc(OC(F)(F)F)c2)nc[nH]1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)18-8-3-1-2-7(4-8)9-5-10(17)16-6-15-9/h1-6H,(H,15,16,17)
InChIKeyNDERIJPVMFGVQX-UHFFFAOYSA-N
XLogP2.34
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one (CID 136692774) is 4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one is O=c1cc(-c2cccc(OC(F)(F)F)c2)nc[nH]1.
What is the InChIKey of 4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one?
The InChIKey is NDERIJPVMFGVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2/c12-11(13,14)18-8-3-1-2-7(4-8)9-5-10(17)16-6-15-9/h1-6H,(H,15,16,17).
What are the key properties of 4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one?
4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one has a molecular weight of 256.18 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136692774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).