2-(4-chlorophenyl)-4-(4-methylphenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole

C18H12ClF3N2O2 — CID 19746762

IUPAC2-(4-chlorophenyl)-4-(4-methylphenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole
SMILESCc1ccc(-c2c(C(F)(F)F)[nH]c(-c3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H12ClF3N2O2/c1-10-2-4-11(5-3-10)14-16(24(25)26)15(23-17(14)18(20,21)22)12-6-8-13(19)9-7-12/h2-9,23H,1H3
InChIKeyBNJSISQUTYJLRX-UHFFFAOYSA-N
MW380.75 g/mol
LogP6.24
Rot. Bonds3

About 2-(4-chlorophenyl)-4-(4-methylphenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole

2-(4-chlorophenyl)-4-(4-methylphenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole (PubChem CID 19746762) has the molecular formula C18H12ClF3N2O2 and a molecular weight of 380.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(4-methylphenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(4-methylphenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole
PubChem CID19746762
Molecular FormulaC18H12ClF3N2O2
Molecular Weight380.75 g/mol
Exact Mass380.05
IUPAC Name2-(4-chlorophenyl)-4-(4-methylphenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole
SMILESCc1ccc(-c2c(C(F)(F)F)[nH]c(-c3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H12ClF3N2O2/c1-10-2-4-11(5-3-10)14-16(24(25)26)15(23-17(14)18(20,21)22)12-6-8-13(19)9-7-12/h2-9,23H,1H3
InChIKeyBNJSISQUTYJLRX-UHFFFAOYSA-N
XLogP6.24
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.75
LogP ≤ 56.24
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)-4-(4-methylphenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole?
The IUPAC name of 2-(4-chlorophenyl)-4-(4-methylphenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole (CID 19746762) is 2-(4-chlorophenyl)-4-(4-methylphenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(4-methylphenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole?
The canonical SMILES for 2-(4-chlorophenyl)-4-(4-methylphenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole is Cc1ccc(-c2c(C(F)(F)F)[nH]c(-c3ccc(Cl)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(4-methylphenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole?
The InChIKey is BNJSISQUTYJLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2/c1-10-2-4-11(5-3-10)14-16(24(25)26)15(23-17(14)18(20,21)22)12-6-8-13(19)9-7-12/h2-9,23H,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-(4-methylphenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole?
2-(4-chlorophenyl)-4-(4-methylphenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole has a molecular weight of 380.75 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(4-methylphenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole is sourced from PubChem (CID 19746762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).