3-(bromomethyl)-2-(trifluoromethyl)-1H-pyrrole

C6H5BrF3N — CID 174946953

IUPAC3-(bromomethyl)-2-(trifluoromethyl)-1H-pyrrole
SMILESFC(F)(F)c1[nH]ccc1CBr
InChIInChI=1S/C6H5BrF3N/c7-3-4-1-2-11-5(4)6(8,9)10/h1-2,11H,3H2
InChIKeyOHVGSFKNDOOHBM-UHFFFAOYSA-N
MW228.01 g/mol
LogP2.93
Rot. Bonds1

About 3-(bromomethyl)-2-(trifluoromethyl)-1H-pyrrole

3-(bromomethyl)-2-(trifluoromethyl)-1H-pyrrole (PubChem CID 174946953) has the molecular formula C6H5BrF3N and a molecular weight of 228.01 g/mol. Its IUPAC name is 3-(bromomethyl)-2-(trifluoromethyl)-1H-pyrrole.

Molecular Properties

Compound Name3-(bromomethyl)-2-(trifluoromethyl)-1H-pyrrole
PubChem CID174946953
Molecular FormulaC6H5BrF3N
Molecular Weight228.01 g/mol
Exact Mass226.96
IUPAC Name3-(bromomethyl)-2-(trifluoromethyl)-1H-pyrrole
SMILESFC(F)(F)c1[nH]ccc1CBr
InChIInChI=1S/C6H5BrF3N/c7-3-4-1-2-11-5(4)6(8,9)10/h1-2,11H,3H2
InChIKeyOHVGSFKNDOOHBM-UHFFFAOYSA-N
XLogP2.93
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.01
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 3-(bromomethyl)-2-(trifluoromethyl)-1H-pyrrole?
The IUPAC name of 3-(bromomethyl)-2-(trifluoromethyl)-1H-pyrrole (CID 174946953) is 3-(bromomethyl)-2-(trifluoromethyl)-1H-pyrrole.
What is the SMILES notation for 3-(bromomethyl)-2-(trifluoromethyl)-1H-pyrrole?
The canonical SMILES for 3-(bromomethyl)-2-(trifluoromethyl)-1H-pyrrole is FC(F)(F)c1[nH]ccc1CBr.
What is the InChIKey of 3-(bromomethyl)-2-(trifluoromethyl)-1H-pyrrole?
The InChIKey is OHVGSFKNDOOHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF3N/c7-3-4-1-2-11-5(4)6(8,9)10/h1-2,11H,3H2.
What are the key properties of 3-(bromomethyl)-2-(trifluoromethyl)-1H-pyrrole?
3-(bromomethyl)-2-(trifluoromethyl)-1H-pyrrole has a molecular weight of 228.01 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-(trifluoromethyl)-1H-pyrrole is sourced from PubChem (CID 174946953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).