5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

C8H8BrF3N2O2 — CID 66308926

IUPAC5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCOCC(F)(F)F
InChIInChI=1S/C8H8BrF3N2O2/c9-6-3-13-5-14(7(6)15)1-2-16-4-8(10,11)12/h3,5H,1-2,4H2
InChIKeyZOMXOIJFAUCQSN-UHFFFAOYSA-N
MW301.06 g/mol
LogP1.58
Rot. Bonds4

About 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (PubChem CID 66308926) has the molecular formula C8H8BrF3N2O2 and a molecular weight of 301.06 g/mol. Its IUPAC name is 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
PubChem CID66308926
Molecular FormulaC8H8BrF3N2O2
Molecular Weight301.06 g/mol
Exact Mass299.97
IUPAC Name5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCOCC(F)(F)F
InChIInChI=1S/C8H8BrF3N2O2/c9-6-3-13-5-14(7(6)15)1-2-16-4-8(10,11)12/h3,5H,1-2,4H2
InChIKeyZOMXOIJFAUCQSN-UHFFFAOYSA-N
XLogP1.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.06
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (CID 66308926) is 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is O=c1c(Br)cncn1CCOCC(F)(F)F.
What is the InChIKey of 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The InChIKey is ZOMXOIJFAUCQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O2/c9-6-3-13-5-14(7(6)15)1-2-16-4-8(10,11)12/h3,5H,1-2,4H2.
What are the key properties of 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one has a molecular weight of 301.06 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66308926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).