2,5-dimethyl-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole

C20H17F3N2O2 — CID 142260905

IUPAC2,5-dimethyl-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole
SMILESCc1cc(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O2/c1-13-11-19(16-5-9-18(10-6-16)25(26)27)14(2)24(13)12-15-3-7-17(8-4-15)20(21,22)23/h3-11H,12H2,1-2H3
InChIKeyNAVJGWBMVSBDHU-UHFFFAOYSA-N
MW374.36 g/mol
LogP5.75
Rot. Bonds4

About 2,5-dimethyl-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole

2,5-dimethyl-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole (PubChem CID 142260905) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is 2,5-dimethyl-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole.

Molecular Properties

Compound Name2,5-dimethyl-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole
PubChem CID142260905
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name2,5-dimethyl-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole
SMILESCc1cc(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O2/c1-13-11-19(16-5-9-18(10-6-16)25(26)27)14(2)24(13)12-15-3-7-17(8-4-15)20(21,22)23/h3-11H,12H2,1-2H3
InChIKeyNAVJGWBMVSBDHU-UHFFFAOYSA-N
XLogP5.75
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.36
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,5-dimethyl-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole?
The IUPAC name of 2,5-dimethyl-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole (CID 142260905) is 2,5-dimethyl-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole.
What is the SMILES notation for 2,5-dimethyl-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole?
The canonical SMILES for 2,5-dimethyl-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole is Cc1cc(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,5-dimethyl-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole?
The InChIKey is NAVJGWBMVSBDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c1-13-11-19(16-5-9-18(10-6-16)25(26)27)14(2)24(13)12-15-3-7-17(8-4-15)20(21,22)23/h3-11H,12H2,1-2H3.
What are the key properties of 2,5-dimethyl-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole?
2,5-dimethyl-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole has a molecular weight of 374.36 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole is sourced from PubChem (CID 142260905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).