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

C11H4BrF5N2O — CID 136767104

IUPAC4-(3-bromo-2,6-difluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2c(F)ccc(Br)c2F)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C11H4BrF5N2O/c12-4-1-2-5(13)8(9(4)14)6-3-7(20)19-10(18-6)11(15,16)17/h1-3H,(H,18,19,20)
InChIKeyBEMWXIJFQBJPBU-UHFFFAOYSA-N
MW355.06 g/mol
LogP3.50
Rot. Bonds1

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

4-(3-bromo-2,6-difluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136767104) has the molecular formula C11H4BrF5N2O and a molecular weight of 355.06 g/mol. Its IUPAC name is 4-(3-bromo-2,6-difluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-bromo-2,6-difluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136767104
Molecular FormulaC11H4BrF5N2O
Molecular Weight355.06 g/mol
Exact Mass353.94
IUPAC Name4-(3-bromo-2,6-difluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2c(F)ccc(Br)c2F)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C11H4BrF5N2O/c12-4-1-2-5(13)8(9(4)14)6-3-7(20)19-10(18-6)11(15,16)17/h1-3H,(H,18,19,20)
InChIKeyBEMWXIJFQBJPBU-UHFFFAOYSA-N
XLogP3.50
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.06
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluoro-3-methylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802815
4-(2-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137000862
4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137000859
4-(2,6-difluoro-3-methylphenyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136769942
4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137000861
4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802824
5-bromo-4-fluoro-2-(trifluoromethyl)-1H-benzimidazole
CID 122235439
4-(3-bromo-2,6-difluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one
CID 136965576
4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802817
3-(3-bromo-2,6-difluorophenyl)-1,2-oxazol-5-amine
CID 117439369
6-(3-bromo-2,6-difluorophenyl)pyrazin-2-amine
CID 106943753
4-(3-bromo-2,6-difluorophenyl)-6-chloro-2-(ethoxymethyl)pyrimidine
CID 106943650

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,6-difluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-bromo-2,6-difluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136767104) is 4-(3-bromo-2,6-difluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-bromo-2,6-difluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-bromo-2,6-difluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(-c2c(F)ccc(Br)c2F)nc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-(3-bromo-2,6-difluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is BEMWXIJFQBJPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4BrF5N2O/c12-4-1-2-5(13)8(9(4)14)6-3-7(20)19-10(18-6)11(15,16)17/h1-3H,(H,18,19,20).
What are the key properties of 4-(3-bromo-2,6-difluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
4-(3-bromo-2,6-difluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 355.06 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,6-difluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136767104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).