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

C11H6BrF3N2O — CID 62689483

IUPAC2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(-c2ccc(Br)cc2C(F)(F)F)[nH]1
InChIInChI=1S/C11H6BrF3N2O/c12-6-1-2-7(8(5-6)11(13,14)15)10-16-4-3-9(18)17-10/h1-5H,(H,16,17,18)
InChIKeyDVSIFINLXAYAME-UHFFFAOYSA-N
MW319.08 g/mol
LogP3.22
Rot. Bonds1

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

2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 62689483) has the molecular formula C11H6BrF3N2O and a molecular weight of 319.08 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
PubChem CID62689483
Molecular FormulaC11H6BrF3N2O
Molecular Weight319.08 g/mol
Exact Mass317.96
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(-c2ccc(Br)cc2C(F)(F)F)[nH]1
InChIInChI=1S/C11H6BrF3N2O/c12-6-1-2-7(8(5-6)11(13,14)15)10-16-4-3-9(18)17-10/h1-5H,(H,16,17,18)
InChIKeyDVSIFINLXAYAME-UHFFFAOYSA-N
XLogP3.22
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.08
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (CID 62689483) is 2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is O=c1ccnc(-c2ccc(Br)cc2C(F)(F)F)[nH]1.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is DVSIFINLXAYAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2O/c12-6-1-2-7(8(5-6)11(13,14)15)10-16-4-3-9(18)17-10/h1-5H,(H,16,17,18).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 319.08 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 62689483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).