4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one

C11H6F4N2O — CID 137000859

IUPAC4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccc(F)c2)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C11H6F4N2O/c12-7-3-1-2-6(4-7)8-5-9(18)17-10(16-8)11(13,14)15/h1-5H,(H,16,17,18)
InChIKeyLWBMGHJLJITBCL-UHFFFAOYSA-N
MW258.17 g/mol
LogP2.59
Rot. Bonds1

About 4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one

4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137000859) has the molecular formula C11H6F4N2O and a molecular weight of 258.17 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137000859
Molecular FormulaC11H6F4N2O
Molecular Weight258.17 g/mol
Exact Mass258.04
IUPAC Name4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccc(F)c2)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C11H6F4N2O/c12-7-3-1-2-6(4-7)8-5-9(18)17-10(16-8)11(13,14)15/h1-5H,(H,16,17,18)
InChIKeyLWBMGHJLJITBCL-UHFFFAOYSA-N
XLogP2.59
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.17
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137000859) is 4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(-c2cccc(F)c2)nc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is LWBMGHJLJITBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4N2O/c12-7-3-1-2-6(4-7)8-5-9(18)17-10(16-8)11(13,14)15/h1-5H,(H,16,17,18).
What are the key properties of 4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 258.17 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137000859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).