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

C17H9Cl2F3N2O2 — CID 19746784

IUPAC2,3-bis(4-chlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole
SMILESO=[N+]([O-])c1c(C(F)(F)F)[nH]c(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H9Cl2F3N2O2/c18-11-5-1-9(2-6-11)13-14(10-3-7-12(19)8-4-10)23-16(17(20,21)22)15(13)24(25)26/h1-8,23H
InChIKeyGMTKJPKTYKNAQW-UHFFFAOYSA-N
MW401.17 g/mol
LogP6.58
Rot. Bonds3

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

2,3-bis(4-chlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole (PubChem CID 19746784) has the molecular formula C17H9Cl2F3N2O2 and a molecular weight of 401.17 g/mol. Its IUPAC name is 2,3-bis(4-chlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole.

Molecular Properties

Compound Name2,3-bis(4-chlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole
PubChem CID19746784
Molecular FormulaC17H9Cl2F3N2O2
Molecular Weight401.17 g/mol
Exact Mass400.00
IUPAC Name2,3-bis(4-chlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole
SMILESO=[N+]([O-])c1c(C(F)(F)F)[nH]c(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H9Cl2F3N2O2/c18-11-5-1-9(2-6-11)13-14(10-3-7-12(19)8-4-10)23-16(17(20,21)22)15(13)24(25)26/h1-8,23H
InChIKeyGMTKJPKTYKNAQW-UHFFFAOYSA-N
XLogP6.58
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.17
LogP ≤ 56.58
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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Related Compounds

2,3-dichloro-4-nitro-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole
CID 15010137
3-nitro-2-phenyl-4,5-bis(trifluoromethyl)-1H-pyrrole
CID 19381311
2-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole
CID 19746747
2-(4-chlorophenyl)-3-nitro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole
CID 19746748
2-(4-Chlorophenyl)-4-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)pyrrole-1-carbonitrile
CID 19746756
2-(4-chlorophenyl)-3-nitro-4-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrrole
CID 19746757
3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole
CID 19746761
2-(4-chlorophenyl)-4-(4-methylphenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole
CID 19746762
2-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole
CID 19746767
2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole
CID 19746770
2,3-bis(3,4-dichlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole
CID 19746771
2-(4-Chlorophenyl)-4-(3,4-dichlorophenyl)-1-methyl-3-nitro-5-(trifluoromethyl)pyrrole
CID 19746777

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-chlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole?
The IUPAC name of 2,3-bis(4-chlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole (CID 19746784) is 2,3-bis(4-chlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole.
What is the SMILES notation for 2,3-bis(4-chlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole?
The canonical SMILES for 2,3-bis(4-chlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole is O=[N+]([O-])c1c(C(F)(F)F)[nH]c(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2,3-bis(4-chlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole?
The InChIKey is GMTKJPKTYKNAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2F3N2O2/c18-11-5-1-9(2-6-11)13-14(10-3-7-12(19)8-4-10)23-16(17(20,21)22)15(13)24(25)26/h1-8,23H.
What are the key properties of 2,3-bis(4-chlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole?
2,3-bis(4-chlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole has a molecular weight of 401.17 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-chlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole is sourced from PubChem (CID 19746784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).