N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide

C14H9F2N3O6 — CID 2315816

IUPACN-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide
SMILESO=C(Nc1ccc(OC(F)F)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H9F2N3O6/c15-14(16)25-10-4-1-8(2-5-10)17-13(20)11-6-3-9(18(21)22)7-12(11)19(23)24/h1-7,14H,(H,17,20)
InChIKeyREGJSHLMZPOLMJ-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.36
Rot. Bonds6

About N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide

N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide (PubChem CID 2315816) has the molecular formula C14H9F2N3O6 and a molecular weight of 353.24 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide
PubChem CID2315816
Molecular FormulaC14H9F2N3O6
Molecular Weight353.24 g/mol
Exact Mass353.05
IUPAC NameN-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide
SMILESO=C(Nc1ccc(OC(F)F)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H9F2N3O6/c15-14(16)25-10-4-1-8(2-5-10)17-13(20)11-6-3-9(18(21)22)7-12(11)19(23)24/h1-7,14H,(H,17,20)
InChIKeyREGJSHLMZPOLMJ-UHFFFAOYSA-N
XLogP3.36
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-chloro-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzamide
CID 9405128
N-[4-(difluoromethoxy)phenyl]-2-iodo-5-nitrobenzamide
CID 38902692
N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide
CID 3095747
N-naphthalen-2-yl-2,4-dinitrobenzamide
CID 3090080
4-chloro-2-nitro-N-(4-propan-2-yloxyphenyl)benzamide
CID 19173715
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908
N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide
CID 2852992
N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102127
[4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26800950
N-[4-(difluoromethoxy)phenyl]-2-(4-nitrophenyl)acetamide
CID 9405238
4-(difluoromethoxy)-N-(4-fluoro-3-nitrophenyl)benzamide
CID 26696939
dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 5094834

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide (CID 2315816) is N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide is O=C(Nc1ccc(OC(F)F)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide?
The InChIKey is REGJSHLMZPOLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O6/c15-14(16)25-10-4-1-8(2-5-10)17-13(20)11-6-3-9(18(21)22)7-12(11)19(23)24/h1-7,14H,(H,17,20).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide?
N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide has a molecular weight of 353.24 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide is sourced from PubChem (CID 2315816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).