N-[2-(2-fluorophenoxy)ethyl]-3,5-dinitrobenzamide

C15H12FN3O6 — CID 38457905

IUPACN-[2-(2-fluorophenoxy)ethyl]-3,5-dinitrobenzamide
SMILESO=C(NCCOc1ccccc1F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12FN3O6/c16-13-3-1-2-4-14(13)25-6-5-17-15(20)10-7-11(18(21)22)9-12(8-10)19(23)24/h1-4,7-9H,5-6H2,(H,17,20)
InChIKeyYERDMWQYJOEUAL-UHFFFAOYSA-N
MW349.27 g/mol
LogP2.45
Rot. Bonds7

About N-[2-(2-fluorophenoxy)ethyl]-3,5-dinitrobenzamide

N-[2-(2-fluorophenoxy)ethyl]-3,5-dinitrobenzamide (PubChem CID 38457905) has the molecular formula C15H12FN3O6 and a molecular weight of 349.27 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)ethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)ethyl]-3,5-dinitrobenzamide
PubChem CID38457905
Molecular FormulaC15H12FN3O6
Molecular Weight349.27 g/mol
Exact Mass349.07
IUPAC NameN-[2-(2-fluorophenoxy)ethyl]-3,5-dinitrobenzamide
SMILESO=C(NCCOc1ccccc1F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12FN3O6/c16-13-3-1-2-4-14(13)25-6-5-17-15(20)10-7-11(18(21)22)9-12(8-10)19(23)24/h1-4,7-9H,5-6H2,(H,17,20)
InChIKeyYERDMWQYJOEUAL-UHFFFAOYSA-N
XLogP2.45
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-nitrophenyl N-benzoylglycinate
CID 569973
2-nitro-N-(2-phenoxyethyl)benzamide
CID 2253073
N-[2-(benzyloxy)ethyl]-3,5-dinitrobenzamide
CID 563554
N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
CID 580264
N-[2-(3-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
CID 580265
N-[2-(2-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
CID 580266
4-methoxy-3-nitro-N-phenethylbenzamide
CID 823655
N-Methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide
CID 619796
5-nitro-N,N'-bis(2-phenoxyethyl)isophthalamide
CID 3715537
4-nitrophenyl N-benzoyl-beta-alaninate
CID 886851
3-(4-nitrophenoxy)-N-(tetrahydro-2-furanylmethyl)benzamide
CID 2986507
N-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide
CID 58357452

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-3,5-dinitrobenzamide (CID 38457905) is N-[2-(2-fluorophenoxy)ethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(2-fluorophenoxy)ethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(2-fluorophenoxy)ethyl]-3,5-dinitrobenzamide is O=C(NCCOc1ccccc1F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2-fluorophenoxy)ethyl]-3,5-dinitrobenzamide?
The InChIKey is YERDMWQYJOEUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O6/c16-13-3-1-2-4-14(13)25-6-5-17-15(20)10-7-11(18(21)22)9-12(8-10)19(23)24/h1-4,7-9H,5-6H2,(H,17,20).
What are the key properties of N-[2-(2-fluorophenoxy)ethyl]-3,5-dinitrobenzamide?
N-[2-(2-fluorophenoxy)ethyl]-3,5-dinitrobenzamide has a molecular weight of 349.27 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)ethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 38457905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).