2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole

C10H5ClF5N3O3 — CID 22908770

IUPAC2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole
SMILESCOn1c(C(F)(F)Cl)nc2c([N+](=O)[O-])cc(C(F)(F)F)cc21
InChIInChI=1S/C10H5ClF5N3O3/c1-22-18-5-2-4(10(14,15)16)3-6(19(20)21)7(5)17-8(18)9(11,12)13/h2-3H,1H3
InChIKeyIAIRILQUJKCSEH-UHFFFAOYSA-N
MW345.61 g/mol
LogP3.31
Rot. Bonds3

About 2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole

2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole (PubChem CID 22908770) has the molecular formula C10H5ClF5N3O3 and a molecular weight of 345.61 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole
PubChem CID22908770
Molecular FormulaC10H5ClF5N3O3
Molecular Weight345.61 g/mol
Exact Mass344.99
IUPAC Name2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole
SMILESCOn1c(C(F)(F)Cl)nc2c([N+](=O)[O-])cc(C(F)(F)F)cc21
InChIInChI=1S/C10H5ClF5N3O3/c1-22-18-5-2-4(10(14,15)16)3-6(19(20)21)7(5)17-8(18)9(11,12)13/h2-3H,1H3
InChIKeyIAIRILQUJKCSEH-UHFFFAOYSA-N
XLogP3.31
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.61
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole with MolForge

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

Launch Full Analysis

Related Compounds

1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole
CID 21428399
[2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate
CID 22908740
propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate
CID 22908755
but-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate
CID 22763905
N-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide
CID 22908739
2-(4-methoxyphenyl)-4-nitro-6-(trifluoromethyl)-1H-benzimidazole
CID 10871431
2,3-dimethyl-7-nitro-5-(trifluoromethyl)indazole
CID 166102309
3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)benzotriazol-3-ium;trifluoromethanesulfonate
CID 155788483
methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate
CID 22908766
3-methyl-8-nitro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 166102446
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene
CID 141170569

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole?
The IUPAC name of 2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole (CID 22908770) is 2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole?
The canonical SMILES for 2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole is COn1c(C(F)(F)Cl)nc2c([N+](=O)[O-])cc(C(F)(F)F)cc21.
What is the InChIKey of 2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole?
The InChIKey is IAIRILQUJKCSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF5N3O3/c1-22-18-5-2-4(10(14,15)16)3-6(19(20)21)7(5)17-8(18)9(11,12)13/h2-3H,1H3.
What are the key properties of 2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole?
2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole has a molecular weight of 345.61 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 22908770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).