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

C8H8BrF3N2O2 — CID 114676552

IUPAC5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCCCC(F)(F)F)c1Br
InChIInChI=1S/C8H8BrF3N2O2/c9-5-6(15)13-4-14-7(5)16-3-1-2-8(10,11)12/h4H,1-3H2,(H,13,14,15)
InChIKeyRUQYOKFFYNGSMN-UHFFFAOYSA-N
MW301.06 g/mol
LogP2.25
Rot. Bonds4

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

5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one (PubChem CID 114676552) has the molecular formula C8H8BrF3N2O2 and a molecular weight of 301.06 g/mol. Its IUPAC name is 5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
PubChem CID114676552
Molecular FormulaC8H8BrF3N2O2
Molecular Weight301.06 g/mol
Exact Mass299.97
IUPAC Name5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCCCC(F)(F)F)c1Br
InChIInChI=1S/C8H8BrF3N2O2/c9-5-6(15)13-4-14-7(5)16-3-1-2-8(10,11)12/h4H,1-3H2,(H,13,14,15)
InChIKeyRUQYOKFFYNGSMN-UHFFFAOYSA-N
XLogP2.25
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.06
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
CID 103241918
5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 114675908
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
5-bromo-4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one
CID 114676546
5-iodo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
CID 114676551
5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 114676564
5-bromo-4-pentan-2-yloxy-1H-pyrimidin-6-one
CID 102983141
4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one
CID 114586369
5-bromo-4-(3-methoxypropoxy)-1H-pyrimidin-6-one
CID 114675864

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one (CID 114676552) is 5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(OCCCC(F)(F)F)c1Br.
What is the InChIKey of 5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
The InChIKey is RUQYOKFFYNGSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O2/c9-5-6(15)13-4-14-7(5)16-3-1-2-8(10,11)12/h4H,1-3H2,(H,13,14,15).
What are the key properties of 5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one has a molecular weight of 301.06 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).