5-bromo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one

C8H8BrF3N2O — CID 115517827

IUPAC5-bromo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCCC(F)(F)F
InChIInChI=1S/C8H8BrF3N2O/c9-6-4-13-5-14(7(6)15)3-1-2-8(10,11)12/h4-5H,1-3H2
InChIKeyAQXFULZZJUEUDN-UHFFFAOYSA-N
MW285.06 g/mol
LogP2.35
Rot. Bonds3

About 5-bromo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one

5-bromo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one (PubChem CID 115517827) has the molecular formula C8H8BrF3N2O and a molecular weight of 285.06 g/mol. Its IUPAC name is 5-bromo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
PubChem CID115517827
Molecular FormulaC8H8BrF3N2O
Molecular Weight285.06 g/mol
Exact Mass283.98
IUPAC Name5-bromo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCCC(F)(F)F
InChIInChI=1S/C8H8BrF3N2O/c9-6-4-13-5-14(7(6)15)3-1-2-8(10,11)12/h4-5H,1-3H2
InChIKeyAQXFULZZJUEUDN-UHFFFAOYSA-N
XLogP2.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.06
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one (CID 115517827) is 5-bromo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one is O=c1c(Br)cncn1CCCC(F)(F)F.
What is the InChIKey of 5-bromo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The InChIKey is AQXFULZZJUEUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O/c9-6-4-13-5-14(7(6)15)3-1-2-8(10,11)12/h4-5H,1-3H2.
What are the key properties of 5-bromo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
5-bromo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one has a molecular weight of 285.06 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 115517827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).