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

C9H10BrF3N2O2 — CID 66309772

IUPAC5-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCCOCC(F)(F)F
InChIInChI=1S/C9H10BrF3N2O2/c10-7-4-14-6-15(8(7)16)2-1-3-17-5-9(11,12)13/h4,6H,1-3,5H2
InChIKeyNPEUOGJOGPPKPH-UHFFFAOYSA-N
MW315.09 g/mol
LogP1.97
Rot. Bonds5

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

5-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (PubChem CID 66309772) has the molecular formula C9H10BrF3N2O2 and a molecular weight of 315.09 g/mol. Its IUPAC name is 5-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
PubChem CID66309772
Molecular FormulaC9H10BrF3N2O2
Molecular Weight315.09 g/mol
Exact Mass313.99
IUPAC Name5-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCCOCC(F)(F)F
InChIInChI=1S/C9H10BrF3N2O2/c10-7-4-14-6-15(8(7)16)2-1-3-17-5-9(11,12)13/h4,6H,1-3,5H2
InChIKeyNPEUOGJOGPPKPH-UHFFFAOYSA-N
XLogP1.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.09
LogP ≤ 51.97
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-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (CID 66309772) is 5-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is O=c1c(Br)cncn1CCCOCC(F)(F)F.
What is the InChIKey of 5-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The InChIKey is NPEUOGJOGPPKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2O2/c10-7-4-14-6-15(8(7)16)2-1-3-17-5-9(11,12)13/h4,6H,1-3,5H2.
What are the key properties of 5-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
5-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one has a molecular weight of 315.09 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is sourced from PubChem (CID 66309772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).