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

C16H14FN3O6 — CID 58357452

IUPACN-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide
SMILESO=C(NCCOCc1ccccc1F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H14FN3O6/c17-15-4-2-1-3-11(15)10-26-6-5-18-16(21)12-7-13(19(22)23)9-14(8-12)20(24)25/h1-4,7-9H,5-6,10H2,(H,18,21)
InChIKeyHHYWEHHRTJICIQ-UHFFFAOYSA-N
MW363.30 g/mol
LogP2.59
Rot. Bonds8

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

N-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide (PubChem CID 58357452) has the molecular formula C16H14FN3O6 and a molecular weight of 363.30 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide
PubChem CID58357452
Molecular FormulaC16H14FN3O6
Molecular Weight363.30 g/mol
Exact Mass363.09
IUPAC NameN-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide
SMILESO=C(NCCOCc1ccccc1F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H14FN3O6/c17-15-4-2-1-3-11(15)10-26-6-5-18-16(21)12-7-13(19(22)23)9-14(8-12)20(24)25/h1-4,7-9H,5-6,10H2,(H,18,21)
InChIKeyHHYWEHHRTJICIQ-UHFFFAOYSA-N
XLogP2.59
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide (CID 58357452) is N-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide is O=C(NCCOCc1ccccc1F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide?
The InChIKey is HHYWEHHRTJICIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O6/c17-15-4-2-1-3-11(15)10-26-6-5-18-16(21)12-7-13(19(22)23)9-14(8-12)20(24)25/h1-4,7-9H,5-6,10H2,(H,18,21).
What are the key properties of N-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide?
N-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide has a molecular weight of 363.30 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 58357452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).