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

C17H8Cl3F3N2O2 — CID 19746747

IUPAC2-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole
SMILESO=[N+]([O-])c1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H8Cl3F3N2O2/c18-9-3-1-8(2-4-9)14-15(25(26)27)13(16(24-14)17(21,22)23)11-6-5-10(19)7-12(11)20/h1-7,24H
InChIKeyOHUSISPYCQSHSC-UHFFFAOYSA-N
MW435.62 g/mol
LogP7.24
Rot. Bonds3

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

2-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole (PubChem CID 19746747) has the molecular formula C17H8Cl3F3N2O2 and a molecular weight of 435.62 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole
PubChem CID19746747
Molecular FormulaC17H8Cl3F3N2O2
Molecular Weight435.62 g/mol
Exact Mass433.96
IUPAC Name2-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole
SMILESO=[N+]([O-])c1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H8Cl3F3N2O2/c18-9-3-1-8(2-4-9)14-15(25(26)27)13(16(24-14)17(21,22)23)11-6-5-10(19)7-12(11)20/h1-7,24H
InChIKeyOHUSISPYCQSHSC-UHFFFAOYSA-N
XLogP7.24
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 57.24
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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Related Compounds

2,3-bis(4-chlorophenyl)-4-nitro-5-(trifluoromethyl)-1H-pyrrole
CID 19746784
2,3-dichloro-5-(4-chlorophenyl)-4-nitro-1H-pyrrole
CID 15010132
3-(2,4-dichlorophenyl)-4-nitro-1H-pyrrole-2-carbaldehyde
CID 15033119
2,4-dichloro-1-[4-(trifluoromethyl)phenyl]benzene
CID 54501466
3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole
CID 19746761
4-bromo-2-(3-fluorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole
CID 23050205
5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-1H-pyrimidine-2,4-dione
CID 10429071
2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-3-nitro-1H-pyrrole
CID 18969586
2-(2,4-dichlorophenyl)-3-nitrothiophene
CID 46210613
1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134630365
1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134621035
1,3,5-trichloro-2-[5-nitro-2-(trifluoromethyl)phenyl]benzene
CID 134630364

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole?
The IUPAC name of 2-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole (CID 19746747) is 2-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole?
The canonical SMILES for 2-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole is O=[N+]([O-])c1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole?
The InChIKey is OHUSISPYCQSHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl3F3N2O2/c18-9-3-1-8(2-4-9)14-15(25(26)27)13(16(24-14)17(21,22)23)11-6-5-10(19)7-12(11)20/h1-7,24H.
What are the key properties of 2-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole?
2-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole has a molecular weight of 435.62 g/mol, XLogP of 7.24, 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-(2,4-dichlorophenyl)-3-nitro-5-(trifluoromethyl)-1H-pyrrole is sourced from PubChem (CID 19746747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).