5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one

C7H6BrF3N2O2 — CID 114676564

IUPAC5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCCC(F)(F)F)c1Br
InChIInChI=1S/C7H6BrF3N2O2/c8-4-5(14)12-3-13-6(4)15-2-1-7(9,10)11/h3H,1-2H2,(H,12,13,14)
InChIKeyAXLSMTQWAVXZMY-UHFFFAOYSA-N
MW287.04 g/mol
LogP1.86
Rot. Bonds3

About 5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one

5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one (PubChem CID 114676564) has the molecular formula C7H6BrF3N2O2 and a molecular weight of 287.04 g/mol. Its IUPAC name is 5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
PubChem CID114676564
Molecular FormulaC7H6BrF3N2O2
Molecular Weight287.04 g/mol
Exact Mass285.96
IUPAC Name5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCCC(F)(F)F)c1Br
InChIInChI=1S/C7H6BrF3N2O2/c8-4-5(14)12-3-13-6(4)15-2-1-7(9,10)11/h3H,1-2H2,(H,12,13,14)
InChIKeyAXLSMTQWAVXZMY-UHFFFAOYSA-N
XLogP1.86
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.04
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 103240553
5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one
CID 102722621
5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 103241784
4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one
CID 103241907
4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 103241930
5-iodo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 113792787
5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 114675907
5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 114675908
5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 114676157
5-bromo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 114676158
5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one
CID 114676492
4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one
CID 114676545

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one (CID 114676564) is 5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(OCCC(F)(F)F)c1Br.
What is the InChIKey of 5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one?
The InChIKey is AXLSMTQWAVXZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O2/c8-4-5(14)12-3-13-6(4)15-2-1-7(9,10)11/h3H,1-2H2,(H,12,13,14).
What are the key properties of 5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one?
5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one has a molecular weight of 287.04 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).