2-(4-chlorophenyl)-3-nitro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole

C18H9ClF6N2O2 — CID 19746748

IUPAC2-(4-chlorophenyl)-3-nitro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole
SMILESO=[N+]([O-])c1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H9ClF6N2O2/c19-12-7-3-10(4-8-12)14-15(27(28)29)13(16(26-14)18(23,24)25)9-1-5-11(6-2-9)17(20,21)22/h1-8,26H
InChIKeyCOVUYCVFBRUPSL-UHFFFAOYSA-N
MW434.72 g/mol
LogP6.95
Rot. Bonds3

About 2-(4-chlorophenyl)-3-nitro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole

2-(4-chlorophenyl)-3-nitro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole (PubChem CID 19746748) has the molecular formula C18H9ClF6N2O2 and a molecular weight of 434.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-nitro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-nitro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole
PubChem CID19746748
Molecular FormulaC18H9ClF6N2O2
Molecular Weight434.72 g/mol
Exact Mass434.03
IUPAC Name2-(4-chlorophenyl)-3-nitro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole
SMILESO=[N+]([O-])c1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H9ClF6N2O2/c19-12-7-3-10(4-8-12)14-15(27(28)29)13(16(26-14)18(23,24)25)9-1-5-11(6-2-9)17(20,21)22/h1-8,26H
InChIKeyCOVUYCVFBRUPSL-UHFFFAOYSA-N
XLogP6.95
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.72
LogP ≤ 56.95
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 2-(4-chlorophenyl)-3-nitro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole?
The IUPAC name of 2-(4-chlorophenyl)-3-nitro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole (CID 19746748) is 2-(4-chlorophenyl)-3-nitro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole.
What is the SMILES notation for 2-(4-chlorophenyl)-3-nitro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole?
The canonical SMILES for 2-(4-chlorophenyl)-3-nitro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole is O=[N+]([O-])c1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-nitro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole?
The InChIKey is COVUYCVFBRUPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF6N2O2/c19-12-7-3-10(4-8-12)14-15(27(28)29)13(16(26-14)18(23,24)25)9-1-5-11(6-2-9)17(20,21)22/h1-8,26H.
What are the key properties of 2-(4-chlorophenyl)-3-nitro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole?
2-(4-chlorophenyl)-3-nitro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole has a molecular weight of 434.72 g/mol, XLogP of 6.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-nitro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole is sourced from PubChem (CID 19746748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).