5-bromo-2,4-bis(4,4,4-trifluorobutoxy)pyrimidine

C12H13BrF6N2O2 — CID 21114627

IUPAC5-bromo-2,4-bis(4,4,4-trifluorobutoxy)pyrimidine
SMILESFC(F)(F)CCCOc1ncc(Br)c(OCCCC(F)(F)F)n1
InChIInChI=1S/C12H13BrF6N2O2/c13-8-7-20-10(23-6-2-4-12(17,18)19)21-9(8)22-5-1-3-11(14,15)16/h7H,1-6H2
InChIKeyQPQVAWHFCNQCEX-UHFFFAOYSA-N
MW411.14 g/mol
LogP4.68
Rot. Bonds8

About 5-bromo-2,4-bis(4,4,4-trifluorobutoxy)pyrimidine

5-bromo-2,4-bis(4,4,4-trifluorobutoxy)pyrimidine (PubChem CID 21114627) has the molecular formula C12H13BrF6N2O2 and a molecular weight of 411.14 g/mol. Its IUPAC name is 5-bromo-2,4-bis(4,4,4-trifluorobutoxy)pyrimidine.

Molecular Properties

Compound Name5-bromo-2,4-bis(4,4,4-trifluorobutoxy)pyrimidine
PubChem CID21114627
Molecular FormulaC12H13BrF6N2O2
Molecular Weight411.14 g/mol
Exact Mass410.01
IUPAC Name5-bromo-2,4-bis(4,4,4-trifluorobutoxy)pyrimidine
SMILESFC(F)(F)CCCOc1ncc(Br)c(OCCCC(F)(F)F)n1
InChIInChI=1S/C12H13BrF6N2O2/c13-8-7-20-10(23-6-2-4-12(17,18)19)21-9(8)22-5-1-3-11(14,15)16/h7H,1-6H2
InChIKeyQPQVAWHFCNQCEX-UHFFFAOYSA-N
XLogP4.68
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.14
LogP ≤ 54.68
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-2,4-bis(4,4,4-trifluorobutoxy)pyrimidine?
The IUPAC name of 5-bromo-2,4-bis(4,4,4-trifluorobutoxy)pyrimidine (CID 21114627) is 5-bromo-2,4-bis(4,4,4-trifluorobutoxy)pyrimidine.
What is the SMILES notation for 5-bromo-2,4-bis(4,4,4-trifluorobutoxy)pyrimidine?
The canonical SMILES for 5-bromo-2,4-bis(4,4,4-trifluorobutoxy)pyrimidine is FC(F)(F)CCCOc1ncc(Br)c(OCCCC(F)(F)F)n1.
What is the InChIKey of 5-bromo-2,4-bis(4,4,4-trifluorobutoxy)pyrimidine?
The InChIKey is QPQVAWHFCNQCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF6N2O2/c13-8-7-20-10(23-6-2-4-12(17,18)19)21-9(8)22-5-1-3-11(14,15)16/h7H,1-6H2.
What are the key properties of 5-bromo-2,4-bis(4,4,4-trifluorobutoxy)pyrimidine?
5-bromo-2,4-bis(4,4,4-trifluorobutoxy)pyrimidine has a molecular weight of 411.14 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-bis(4,4,4-trifluorobutoxy)pyrimidine is sourced from PubChem (CID 21114627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).