[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate

C17H13F2N3O4S — CID 16963011

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCc2nc3ccccc3n2C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13F2N3O4S/c1-27-14-7-6-10(8-13(14)22(24)25)16(23)26-9-15-20-11-4-2-3-5-12(11)21(15)17(18)19/h2-8,17H,9H2,1H3
InChIKeyPUKJNIPWILIJLH-UHFFFAOYSA-N
MW393.37 g/mol
LogP4.42
Rot. Bonds6

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 16963011) has the molecular formula C17H13F2N3O4S and a molecular weight of 393.37 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
PubChem CID16963011
Molecular FormulaC17H13F2N3O4S
Molecular Weight393.37 g/mol
Exact Mass393.06
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCc2nc3ccccc3n2C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13F2N3O4S/c1-27-14-7-6-10(8-13(14)22(24)25)16(23)26-9-15-20-11-4-2-3-5-12(11)21(15)17(18)19/h2-8,17H,9H2,1H3
InChIKeyPUKJNIPWILIJLH-UHFFFAOYSA-N
XLogP4.42
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(cyclopropylamino)-3-nitrobenzoate
CID 32753137
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 16624732
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-propan-2-ylbenzoate
CID 16624687
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 16610071
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 16610074
1-(difluoromethyl)-2-[(5-methyl-2-nitrophenoxy)methyl]benzimidazole
CID 24630067
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16624937
[1-(difluoromethyl)benzimidazol-2-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 16624802
(2-methyl-1,3-thiazol-4-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678347
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate
CID 18271109
(2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361688
(5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7630410

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate (CID 16963011) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OCc2nc3ccccc3n2C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is PUKJNIPWILIJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O4S/c1-27-14-7-6-10(8-13(14)22(24)25)16(23)26-9-15-20-11-4-2-3-5-12(11)21(15)17(18)19/h2-8,17H,9H2,1H3.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 393.37 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 16963011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).