3-nitro-2-phenyl-4,5-bis(trifluoromethyl)-1H-pyrrole

C12H6F6N2O2 — CID 19381311

IUPAC3-nitro-2-phenyl-4,5-bis(trifluoromethyl)-1H-pyrrole
SMILESO=[N+]([O-])c1c(-c2ccccc2)[nH]c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C12H6F6N2O2/c13-11(14,15)7-9(20(21)22)8(6-4-2-1-3-5-6)19-10(7)12(16,17)18/h1-5,19H
InChIKeyIREGCFJQCAETLA-UHFFFAOYSA-N
MW324.18 g/mol
LogP4.63
Rot. Bonds2

About 3-nitro-2-phenyl-4,5-bis(trifluoromethyl)-1H-pyrrole

3-nitro-2-phenyl-4,5-bis(trifluoromethyl)-1H-pyrrole (PubChem CID 19381311) has the molecular formula C12H6F6N2O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 3-nitro-2-phenyl-4,5-bis(trifluoromethyl)-1H-pyrrole.

Molecular Properties

Compound Name3-nitro-2-phenyl-4,5-bis(trifluoromethyl)-1H-pyrrole
PubChem CID19381311
Molecular FormulaC12H6F6N2O2
Molecular Weight324.18 g/mol
Exact Mass324.03
IUPAC Name3-nitro-2-phenyl-4,5-bis(trifluoromethyl)-1H-pyrrole
SMILESO=[N+]([O-])c1c(-c2ccccc2)[nH]c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C12H6F6N2O2/c13-11(14,15)7-9(20(21)22)8(6-4-2-1-3-5-6)19-10(7)12(16,17)18/h1-5,19H
InChIKeyIREGCFJQCAETLA-UHFFFAOYSA-N
XLogP4.63
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 54.63
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 3-nitro-2-phenyl-4,5-bis(trifluoromethyl)-1H-pyrrole?
The IUPAC name of 3-nitro-2-phenyl-4,5-bis(trifluoromethyl)-1H-pyrrole (CID 19381311) is 3-nitro-2-phenyl-4,5-bis(trifluoromethyl)-1H-pyrrole.
What is the SMILES notation for 3-nitro-2-phenyl-4,5-bis(trifluoromethyl)-1H-pyrrole?
The canonical SMILES for 3-nitro-2-phenyl-4,5-bis(trifluoromethyl)-1H-pyrrole is O=[N+]([O-])c1c(-c2ccccc2)[nH]c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 3-nitro-2-phenyl-4,5-bis(trifluoromethyl)-1H-pyrrole?
The InChIKey is IREGCFJQCAETLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2O2/c13-11(14,15)7-9(20(21)22)8(6-4-2-1-3-5-6)19-10(7)12(16,17)18/h1-5,19H.
What are the key properties of 3-nitro-2-phenyl-4,5-bis(trifluoromethyl)-1H-pyrrole?
3-nitro-2-phenyl-4,5-bis(trifluoromethyl)-1H-pyrrole has a molecular weight of 324.18 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-phenyl-4,5-bis(trifluoromethyl)-1H-pyrrole is sourced from PubChem (CID 19381311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).