4-bromo-3-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole

C7H7BrF3IN2O — CID 79784518

IUPAC4-bromo-3-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
SMILESFC(F)(F)COCCn1cc(Br)c(I)n1
InChIInChI=1S/C7H7BrF3IN2O/c8-5-3-14(13-6(5)12)1-2-15-4-7(9,10)11/h3H,1-2,4H2
InChIKeyGUZYWWPTDTWESF-UHFFFAOYSA-N
MW398.95 g/mol
LogP2.83
Rot. Bonds4

About 4-bromo-3-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole

4-bromo-3-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole (PubChem CID 79784518) has the molecular formula C7H7BrF3IN2O and a molecular weight of 398.95 g/mol. Its IUPAC name is 4-bromo-3-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
PubChem CID79784518
Molecular FormulaC7H7BrF3IN2O
Molecular Weight398.95 g/mol
Exact Mass397.87
IUPAC Name4-bromo-3-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
SMILESFC(F)(F)COCCn1cc(Br)c(I)n1
InChIInChI=1S/C7H7BrF3IN2O/c8-5-3-14(13-6(5)12)1-2-15-4-7(9,10)11/h3H,1-2,4H2
InChIKeyGUZYWWPTDTWESF-UHFFFAOYSA-N
XLogP2.83
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.95
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The IUPAC name of 4-bromo-3-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole (CID 79784518) is 4-bromo-3-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole.
What is the SMILES notation for 4-bromo-3-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The canonical SMILES for 4-bromo-3-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole is FC(F)(F)COCCn1cc(Br)c(I)n1.
What is the InChIKey of 4-bromo-3-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The InChIKey is GUZYWWPTDTWESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF3IN2O/c8-5-3-14(13-6(5)12)1-2-15-4-7(9,10)11/h3H,1-2,4H2.
What are the key properties of 4-bromo-3-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
4-bromo-3-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole has a molecular weight of 398.95 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole is sourced from PubChem (CID 79784518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).