2-[2-[4-(3-bromo-2-fluorophenyl)triazol-1-yl]ethoxy]ethanol

C12H13BrFN3O2 — CID 167824191

IUPAC2-[2-[4-(3-bromo-2-fluorophenyl)triazol-1-yl]ethoxy]ethanol
SMILESOCCOCCn1cc(-c2cccc(Br)c2F)nn1
InChIInChI=1S/C12H13BrFN3O2/c13-10-3-1-2-9(12(10)14)11-8-17(16-15-11)4-6-19-7-5-18/h1-3,8,18H,4-7H2
InChIKeyCFQXLXJDAYCLIK-UHFFFAOYSA-N
MW330.16 g/mol
LogP1.86
Rot. Bonds6

About 2-[2-[4-(3-bromo-2-fluorophenyl)triazol-1-yl]ethoxy]ethanol

2-[2-[4-(3-bromo-2-fluorophenyl)triazol-1-yl]ethoxy]ethanol (PubChem CID 167824191) has the molecular formula C12H13BrFN3O2 and a molecular weight of 330.16 g/mol. Its IUPAC name is 2-[2-[4-(3-bromo-2-fluorophenyl)triazol-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-(3-bromo-2-fluorophenyl)triazol-1-yl]ethoxy]ethanol
PubChem CID167824191
Molecular FormulaC12H13BrFN3O2
Molecular Weight330.16 g/mol
Exact Mass329.02
IUPAC Name2-[2-[4-(3-bromo-2-fluorophenyl)triazol-1-yl]ethoxy]ethanol
SMILESOCCOCCn1cc(-c2cccc(Br)c2F)nn1
InChIInChI=1S/C12H13BrFN3O2/c13-10-3-1-2-9(12(10)14)11-8-17(16-15-11)4-6-19-7-5-18/h1-3,8,18H,4-7H2
InChIKeyCFQXLXJDAYCLIK-UHFFFAOYSA-N
XLogP1.86
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[2-[4-(3-bromo-2-fluorophenyl)triazol-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-(3-bromo-2-fluorophenyl)triazol-1-yl]ethoxy]ethanol (CID 167824191) is 2-[2-[4-(3-bromo-2-fluorophenyl)triazol-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-(3-bromo-2-fluorophenyl)triazol-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-(3-bromo-2-fluorophenyl)triazol-1-yl]ethoxy]ethanol is OCCOCCn1cc(-c2cccc(Br)c2F)nn1.
What is the InChIKey of 2-[2-[4-(3-bromo-2-fluorophenyl)triazol-1-yl]ethoxy]ethanol?
The InChIKey is CFQXLXJDAYCLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O2/c13-10-3-1-2-9(12(10)14)11-8-17(16-15-11)4-6-19-7-5-18/h1-3,8,18H,4-7H2.
What are the key properties of 2-[2-[4-(3-bromo-2-fluorophenyl)triazol-1-yl]ethoxy]ethanol?
2-[2-[4-(3-bromo-2-fluorophenyl)triazol-1-yl]ethoxy]ethanol has a molecular weight of 330.16 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-bromo-2-fluorophenyl)triazol-1-yl]ethoxy]ethanol is sourced from PubChem (CID 167824191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).