5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(1,1,2-trifluoroethyl)benzimidazole

C16H10Cl2F3N3O2 — CID 143210801

IUPAC5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(1,1,2-trifluoroethyl)benzimidazole
SMILESO=[N+]([O-])c1ccc(Cn2c(C(F)(F)CF)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C16H10Cl2F3N3O2/c17-11-5-13-14(6-12(11)18)23(15(22-13)16(20,21)8-19)7-9-1-3-10(4-2-9)24(25)26/h1-6H,7-8H2
InChIKeyQHHAIAWMUIVDQU-UHFFFAOYSA-N
MW404.18 g/mol
LogP5.36
Rot. Bonds5

About 5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(1,1,2-trifluoroethyl)benzimidazole

5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(1,1,2-trifluoroethyl)benzimidazole (PubChem CID 143210801) has the molecular formula C16H10Cl2F3N3O2 and a molecular weight of 404.18 g/mol. Its IUPAC name is 5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(1,1,2-trifluoroethyl)benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(1,1,2-trifluoroethyl)benzimidazole
PubChem CID143210801
Molecular FormulaC16H10Cl2F3N3O2
Molecular Weight404.18 g/mol
Exact Mass403.01
IUPAC Name5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(1,1,2-trifluoroethyl)benzimidazole
SMILESO=[N+]([O-])c1ccc(Cn2c(C(F)(F)CF)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C16H10Cl2F3N3O2/c17-11-5-13-14(6-12(11)18)23(15(22-13)16(20,21)8-19)7-9-1-3-10(4-2-9)24(25)26/h1-6H,7-8H2
InChIKeyQHHAIAWMUIVDQU-UHFFFAOYSA-N
XLogP5.36
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.18
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(1,1,2-trifluoroethyl)benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(1,1,2-trifluoroethyl)benzimidazole?
The IUPAC name of 5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(1,1,2-trifluoroethyl)benzimidazole (CID 143210801) is 5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(1,1,2-trifluoroethyl)benzimidazole.
What is the SMILES notation for 5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(1,1,2-trifluoroethyl)benzimidazole?
The canonical SMILES for 5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(1,1,2-trifluoroethyl)benzimidazole is O=[N+]([O-])c1ccc(Cn2c(C(F)(F)CF)nc3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of 5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(1,1,2-trifluoroethyl)benzimidazole?
The InChIKey is QHHAIAWMUIVDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3N3O2/c17-11-5-13-14(6-12(11)18)23(15(22-13)16(20,21)8-19)7-9-1-3-10(4-2-9)24(25)26/h1-6H,7-8H2.
What are the key properties of 5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(1,1,2-trifluoroethyl)benzimidazole?
5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(1,1,2-trifluoroethyl)benzimidazole has a molecular weight of 404.18 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(1,1,2-trifluoroethyl)benzimidazole is sourced from PubChem (CID 143210801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).