4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole

C6H6BrF3N2 — CID 121207449

IUPAC4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESFC(F)(F)Cn1cc(CBr)cn1
InChIInChI=1S/C6H6BrF3N2/c7-1-5-2-11-12(3-5)4-6(8,9)10/h2-3H,1,4H2
InChIKeyBTHMDIPWWFNGQZ-UHFFFAOYSA-N
MW243.03 g/mol
LogP2.34
Rot. Bonds2

About 4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole

4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 121207449) has the molecular formula C6H6BrF3N2 and a molecular weight of 243.03 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID121207449
Molecular FormulaC6H6BrF3N2
Molecular Weight243.03 g/mol
Exact Mass241.97
IUPAC Name4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESFC(F)(F)Cn1cc(CBr)cn1
InChIInChI=1S/C6H6BrF3N2/c7-1-5-2-11-12(3-5)4-6(8,9)10/h2-3H,1,4H2
InChIKeyBTHMDIPWWFNGQZ-UHFFFAOYSA-N
XLogP2.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.03
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole (CID 121207449) is 4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole is FC(F)(F)Cn1cc(CBr)cn1.
What is the InChIKey of 4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is BTHMDIPWWFNGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3N2/c7-1-5-2-11-12(3-5)4-6(8,9)10/h2-3H,1,4H2.
What are the key properties of 4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole?
4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 243.03 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 121207449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).