1-(difluoromethyl)-2-[(5-methyl-2-nitrophenoxy)methyl]benzimidazole

C16H13F2N3O3 — CID 24630067

IUPAC1-(difluoromethyl)-2-[(5-methyl-2-nitrophenoxy)methyl]benzimidazole
SMILESCc1ccc([N+](=O)[O-])c(OCc2nc3ccccc3n2C(F)F)c1
InChIInChI=1S/C16H13F2N3O3/c1-10-6-7-13(21(22)23)14(8-10)24-9-15-19-11-4-2-3-5-12(11)20(15)16(17)18/h2-8,16H,9H2,1H3
InChIKeyAPEZHCGEBNFYJU-UHFFFAOYSA-N
MW333.29 g/mol
LogP4.23
Rot. Bonds5

About 1-(difluoromethyl)-2-[(5-methyl-2-nitrophenoxy)methyl]benzimidazole

1-(difluoromethyl)-2-[(5-methyl-2-nitrophenoxy)methyl]benzimidazole (PubChem CID 24630067) has the molecular formula C16H13F2N3O3 and a molecular weight of 333.29 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-[(5-methyl-2-nitrophenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-(difluoromethyl)-2-[(5-methyl-2-nitrophenoxy)methyl]benzimidazole
PubChem CID24630067
Molecular FormulaC16H13F2N3O3
Molecular Weight333.29 g/mol
Exact Mass333.09
IUPAC Name1-(difluoromethyl)-2-[(5-methyl-2-nitrophenoxy)methyl]benzimidazole
SMILESCc1ccc([N+](=O)[O-])c(OCc2nc3ccccc3n2C(F)F)c1
InChIInChI=1S/C16H13F2N3O3/c1-10-6-7-13(21(22)23)14(8-10)24-9-15-19-11-4-2-3-5-12(11)20(15)16(17)18/h2-8,16H,9H2,1H3
InChIKeyAPEZHCGEBNFYJU-UHFFFAOYSA-N
XLogP4.23
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 16963011
2-[(2,5-dimethylphenoxy)methyl]-1-(1-phenylethyl)benzimidazole
CID 18878152
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
4-methyl-2-[(2-methylphenyl)methoxy]-1-nitrobenzene
CID 52542193
2-[(2-bromo-4-chlorophenoxy)methyl]-1-(difluoromethyl)benzimidazole
CID 16625202
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 38977278
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 16624732
1-(difluoromethyl)-2-[(3-methylsulfonylphenoxy)methyl]benzimidazole
CID 55733438
4-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]benzamide
CID 51127653
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate
CID 32753137
5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 36632101
2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole
CID 8560374

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2-[(5-methyl-2-nitrophenoxy)methyl]benzimidazole?
The IUPAC name of 1-(difluoromethyl)-2-[(5-methyl-2-nitrophenoxy)methyl]benzimidazole (CID 24630067) is 1-(difluoromethyl)-2-[(5-methyl-2-nitrophenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-(difluoromethyl)-2-[(5-methyl-2-nitrophenoxy)methyl]benzimidazole?
The canonical SMILES for 1-(difluoromethyl)-2-[(5-methyl-2-nitrophenoxy)methyl]benzimidazole is Cc1ccc([N+](=O)[O-])c(OCc2nc3ccccc3n2C(F)F)c1.
What is the InChIKey of 1-(difluoromethyl)-2-[(5-methyl-2-nitrophenoxy)methyl]benzimidazole?
The InChIKey is APEZHCGEBNFYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O3/c1-10-6-7-13(21(22)23)14(8-10)24-9-15-19-11-4-2-3-5-12(11)20(15)16(17)18/h2-8,16H,9H2,1H3.
What are the key properties of 1-(difluoromethyl)-2-[(5-methyl-2-nitrophenoxy)methyl]benzimidazole?
1-(difluoromethyl)-2-[(5-methyl-2-nitrophenoxy)methyl]benzimidazole has a molecular weight of 333.29 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-[(5-methyl-2-nitrophenoxy)methyl]benzimidazole is sourced from PubChem (CID 24630067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).