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

C8H8BrF3N2O — CID 82788654

IUPAC5-bromo-2-(4,4,4-trifluorobutoxy)pyrimidine
SMILESFC(F)(F)CCCOc1ncc(Br)cn1
InChIInChI=1S/C8H8BrF3N2O/c9-6-4-13-7(14-5-6)15-3-1-2-8(10,11)12/h4-5H,1-3H2
InChIKeyYITVUPARDSKXAV-UHFFFAOYSA-N
MW285.06 g/mol
LogP2.96
Rot. Bonds4

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

5-bromo-2-(4,4,4-trifluorobutoxy)pyrimidine (PubChem CID 82788654) has the molecular formula C8H8BrF3N2O and a molecular weight of 285.06 g/mol. Its IUPAC name is 5-bromo-2-(4,4,4-trifluorobutoxy)pyrimidine.

Molecular Properties

Compound Name5-bromo-2-(4,4,4-trifluorobutoxy)pyrimidine
PubChem CID82788654
Molecular FormulaC8H8BrF3N2O
Molecular Weight285.06 g/mol
Exact Mass283.98
IUPAC Name5-bromo-2-(4,4,4-trifluorobutoxy)pyrimidine
SMILESFC(F)(F)CCCOc1ncc(Br)cn1
InChIInChI=1S/C8H8BrF3N2O/c9-6-4-13-7(14-5-6)15-3-1-2-8(10,11)12/h4-5H,1-3H2
InChIKeyYITVUPARDSKXAV-UHFFFAOYSA-N
XLogP2.96
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.06
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4,4,4-trifluorobutoxy)pyrimidine?
The IUPAC name of 5-bromo-2-(4,4,4-trifluorobutoxy)pyrimidine (CID 82788654) is 5-bromo-2-(4,4,4-trifluorobutoxy)pyrimidine.
What is the SMILES notation for 5-bromo-2-(4,4,4-trifluorobutoxy)pyrimidine?
The canonical SMILES for 5-bromo-2-(4,4,4-trifluorobutoxy)pyrimidine is FC(F)(F)CCCOc1ncc(Br)cn1.
What is the InChIKey of 5-bromo-2-(4,4,4-trifluorobutoxy)pyrimidine?
The InChIKey is YITVUPARDSKXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O/c9-6-4-13-7(14-5-6)15-3-1-2-8(10,11)12/h4-5H,1-3H2.
What are the key properties of 5-bromo-2-(4,4,4-trifluorobutoxy)pyrimidine?
5-bromo-2-(4,4,4-trifluorobutoxy)pyrimidine has a molecular weight of 285.06 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4,4,4-trifluorobutoxy)pyrimidine is sourced from PubChem (CID 82788654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).