4-bromo-2-(3-fluorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole

C11H5BrF4N2O2 — CID 23050205

IUPAC4-bromo-2-(3-fluorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole
SMILESO=[N+]([O-])c1c(-c2cccc(F)c2)[nH]c(C(F)(F)F)c1Br
InChIInChI=1S/C11H5BrF4N2O2/c12-7-9(18(19)20)8(17-10(7)11(14,15)16)5-2-1-3-6(13)4-5/h1-4,17H
InChIKeyFJEGSGTUURIOCT-UHFFFAOYSA-N
MW353.07 g/mol
LogP4.51
Rot. Bonds2

About 4-bromo-2-(3-fluorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole

4-bromo-2-(3-fluorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole (PubChem CID 23050205) has the molecular formula C11H5BrF4N2O2 and a molecular weight of 353.07 g/mol. Its IUPAC name is 4-bromo-2-(3-fluorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole.

Molecular Properties

Compound Name4-bromo-2-(3-fluorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole
PubChem CID23050205
Molecular FormulaC11H5BrF4N2O2
Molecular Weight353.07 g/mol
Exact Mass351.95
IUPAC Name4-bromo-2-(3-fluorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole
SMILESO=[N+]([O-])c1c(-c2cccc(F)c2)[nH]c(C(F)(F)F)c1Br
InChIInChI=1S/C11H5BrF4N2O2/c12-7-9(18(19)20)8(17-10(7)11(14,15)16)5-2-1-3-6(13)4-5/h1-4,17H
InChIKeyFJEGSGTUURIOCT-UHFFFAOYSA-N
XLogP4.51
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.07
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-fluorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole?
The IUPAC name of 4-bromo-2-(3-fluorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole (CID 23050205) is 4-bromo-2-(3-fluorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole.
What is the SMILES notation for 4-bromo-2-(3-fluorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole?
The canonical SMILES for 4-bromo-2-(3-fluorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole is O=[N+]([O-])c1c(-c2cccc(F)c2)[nH]c(C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-2-(3-fluorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole?
The InChIKey is FJEGSGTUURIOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF4N2O2/c12-7-9(18(19)20)8(17-10(7)11(14,15)16)5-2-1-3-6(13)4-5/h1-4,17H.
What are the key properties of 4-bromo-2-(3-fluorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole?
4-bromo-2-(3-fluorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole has a molecular weight of 353.07 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-fluorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole is sourced from PubChem (CID 23050205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).