2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C12H6F6N2O2 — CID 135419003

IUPAC2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(-c2ccccc2OC(F)(F)F)[nH]1
InChIInChI=1S/C12H6F6N2O2/c13-11(14,15)8-5-9(21)20-10(19-8)6-3-1-2-4-7(6)22-12(16,17)18/h1-5H,(H,19,20,21)
InChIKeyQQZYZWBBTWMMOI-UHFFFAOYSA-N
MW324.18 g/mol
LogP3.35
Rot. Bonds2

About 2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135419003) has the molecular formula C12H6F6N2O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135419003
Molecular FormulaC12H6F6N2O2
Molecular Weight324.18 g/mol
Exact Mass324.03
IUPAC Name2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(-c2ccccc2OC(F)(F)F)[nH]1
InChIInChI=1S/C12H6F6N2O2/c13-11(14,15)8-5-9(21)20-10(19-8)6-3-1-2-4-7(6)22-12(16,17)18/h1-5H,(H,19,20,21)
InChIKeyQQZYZWBBTWMMOI-UHFFFAOYSA-N
XLogP3.35
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135419003) is 2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(-c2ccccc2OC(F)(F)F)[nH]1.
What is the InChIKey of 2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is QQZYZWBBTWMMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2O2/c13-11(14,15)8-5-9(21)20-10(19-8)6-3-1-2-4-7(6)22-12(16,17)18/h1-5H,(H,19,20,21).
What are the key properties of 2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 324.18 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135419003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).