2-(difluoromethoxy)-N-(3-fluoro-4-methylphenyl)-5-nitrobenzamide

C15H11F3N2O4 — CID 112806014

IUPAC2-(difluoromethoxy)-N-(3-fluoro-4-methylphenyl)-5-nitrobenzamide
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2OC(F)F)cc1F
InChIInChI=1S/C15H11F3N2O4/c1-8-2-3-9(6-12(8)16)19-14(21)11-7-10(20(22)23)4-5-13(11)24-15(17)18/h2-7,15H,1H3,(H,19,21)
InChIKeyJJVNKSFKCDAFLD-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.90
Rot. Bonds5

About 2-(difluoromethoxy)-N-(3-fluoro-4-methylphenyl)-5-nitrobenzamide

2-(difluoromethoxy)-N-(3-fluoro-4-methylphenyl)-5-nitrobenzamide (PubChem CID 112806014) has the molecular formula C15H11F3N2O4 and a molecular weight of 340.26 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-(3-fluoro-4-methylphenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-(3-fluoro-4-methylphenyl)-5-nitrobenzamide
PubChem CID112806014
Molecular FormulaC15H11F3N2O4
Molecular Weight340.26 g/mol
Exact Mass340.07
IUPAC Name2-(difluoromethoxy)-N-(3-fluoro-4-methylphenyl)-5-nitrobenzamide
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2OC(F)F)cc1F
InChIInChI=1S/C15H11F3N2O4/c1-8-2-3-9(6-12(8)16)19-14(21)11-7-10(20(22)23)4-5-13(11)24-15(17)18/h2-7,15H,1H3,(H,19,21)
InChIKeyJJVNKSFKCDAFLD-UHFFFAOYSA-N
XLogP3.90
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.90
H-Bond Donors ≤ 51
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'}

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Related Compounds

5-nitro-N-(4-nitrophenyl)-2-propan-2-yloxybenzamide
CID 139678197
N-(4-bromo-3-fluorophenyl)-2-methyl-5-nitrobenzamide
CID 65429191
N-(4-fluoro-3-nitrophenyl)-2-methoxy-5-nitrobenzamide
CID 60606316
N-(4-methoxyphenyl)-5-nitro-2-propan-2-yloxybenzamide
CID 139678187
N-[4-(difluoromethoxy)-3-fluorophenyl]-2,4-dimethylbenzamide
CID 87025999
N-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide
CID 61038158
2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide
CID 62812667
2-fluoro-N-(4-methylphenyl)-5-nitrobenzamide
CID 43377467
N-(4-chlorophenyl)-2-methoxy-5-nitrobenzamide
CID 9043665
N-[4-(difluoromethoxy)phenyl]-2-iodo-5-nitrobenzamide
CID 38902692
N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide
CID 2315816
N-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide
CID 63257262

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-(3-fluoro-4-methylphenyl)-5-nitrobenzamide?
The IUPAC name of 2-(difluoromethoxy)-N-(3-fluoro-4-methylphenyl)-5-nitrobenzamide (CID 112806014) is 2-(difluoromethoxy)-N-(3-fluoro-4-methylphenyl)-5-nitrobenzamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-(3-fluoro-4-methylphenyl)-5-nitrobenzamide?
The canonical SMILES for 2-(difluoromethoxy)-N-(3-fluoro-4-methylphenyl)-5-nitrobenzamide is Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2OC(F)F)cc1F.
What is the InChIKey of 2-(difluoromethoxy)-N-(3-fluoro-4-methylphenyl)-5-nitrobenzamide?
The InChIKey is JJVNKSFKCDAFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O4/c1-8-2-3-9(6-12(8)16)19-14(21)11-7-10(20(22)23)4-5-13(11)24-15(17)18/h2-7,15H,1H3,(H,19,21).
What are the key properties of 2-(difluoromethoxy)-N-(3-fluoro-4-methylphenyl)-5-nitrobenzamide?
2-(difluoromethoxy)-N-(3-fluoro-4-methylphenyl)-5-nitrobenzamide has a molecular weight of 340.26 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-(3-fluoro-4-methylphenyl)-5-nitrobenzamide is sourced from PubChem (CID 112806014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).