4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole

C7H8BrF3N2O — CID 61490305

IUPAC4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
SMILESFC(F)(F)COCCn1cc(Br)cn1
InChIInChI=1S/C7H8BrF3N2O/c8-6-3-12-13(4-6)1-2-14-5-7(9,10)11/h3-4H,1-2,5H2
InChIKeyJRTQQRTYGAYRRL-UHFFFAOYSA-N
MW273.05 g/mol
LogP2.22
Rot. Bonds4

About 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole

4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole (PubChem CID 61490305) has the molecular formula C7H8BrF3N2O and a molecular weight of 273.05 g/mol. Its IUPAC name is 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
PubChem CID61490305
Molecular FormulaC7H8BrF3N2O
Molecular Weight273.05 g/mol
Exact Mass271.98
IUPAC Name4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
SMILESFC(F)(F)COCCn1cc(Br)cn1
InChIInChI=1S/C7H8BrF3N2O/c8-6-3-12-13(4-6)1-2-14-5-7(9,10)11/h3-4H,1-2,5H2
InChIKeyJRTQQRTYGAYRRL-UHFFFAOYSA-N
XLogP2.22
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.05
LogP ≤ 52.22
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 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The IUPAC name of 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole (CID 61490305) is 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole.
What is the SMILES notation for 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The canonical SMILES for 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole is FC(F)(F)COCCn1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The InChIKey is JRTQQRTYGAYRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF3N2O/c8-6-3-12-13(4-6)1-2-14-5-7(9,10)11/h3-4H,1-2,5H2.
What are the key properties of 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole has a molecular weight of 273.05 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole is sourced from PubChem (CID 61490305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).