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

C11H5F5N2O — CID 57468669

IUPAC4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(-c2ccc(F)c(F)c2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C11H5F5N2O/c12-6-2-1-5(3-7(6)13)8-4-9(11(14,15)16)18-10(19)17-8/h1-4H,(H,17,18,19)
InChIKeyBJYADMCBDVGQDS-UHFFFAOYSA-N
MW276.16 g/mol
LogP2.73
Rot. Bonds1

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

4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 57468669) has the molecular formula C11H5F5N2O and a molecular weight of 276.16 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID57468669
Molecular FormulaC11H5F5N2O
Molecular Weight276.16 g/mol
Exact Mass276.03
IUPAC Name4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(-c2ccc(F)c(F)c2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C11H5F5N2O/c12-6-2-1-5(3-7(6)13)8-4-9(11(14,15)16)18-10(19)17-8/h1-4H,(H,17,18,19)
InChIKeyBJYADMCBDVGQDS-UHFFFAOYSA-N
XLogP2.73
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 57468669) is 4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one is O=c1nc(-c2ccc(F)c(F)c2)cc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is BJYADMCBDVGQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F5N2O/c12-6-2-1-5(3-7(6)13)8-4-9(11(14,15)16)18-10(19)17-8/h1-4H,(H,17,18,19).
What are the key properties of 4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 276.16 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 57468669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).