N-[2-(4-chloro-2-nitroanilino)ethyl]-2-fluorobenzamide

C15H13ClFN3O3 — CID 2883362

IUPACN-[2-(4-chloro-2-nitroanilino)ethyl]-2-fluorobenzamide
SMILESO=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C15H13ClFN3O3/c16-10-5-6-13(14(9-10)20(22)23)18-7-8-19-15(21)11-3-1-2-4-12(11)17/h1-6,9,18H,7-8H2,(H,19,21)
InChIKeyHKVMKRPRUFOGSV-UHFFFAOYSA-N
MW337.74 g/mol
LogP3.23
Rot. Bonds6

About N-[2-(4-chloro-2-nitroanilino)ethyl]-2-fluorobenzamide

N-[2-(4-chloro-2-nitroanilino)ethyl]-2-fluorobenzamide (PubChem CID 2883362) has the molecular formula C15H13ClFN3O3 and a molecular weight of 337.74 g/mol. Its IUPAC name is N-[2-(4-chloro-2-nitroanilino)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(4-chloro-2-nitroanilino)ethyl]-2-fluorobenzamide
PubChem CID2883362
Molecular FormulaC15H13ClFN3O3
Molecular Weight337.74 g/mol
Exact Mass337.06
IUPAC NameN-[2-(4-chloro-2-nitroanilino)ethyl]-2-fluorobenzamide
SMILESO=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C15H13ClFN3O3/c16-10-5-6-13(14(9-10)20(22)23)18-7-8-19-15(21)11-3-1-2-4-12(11)17/h1-6,9,18H,7-8H2,(H,19,21)
InChIKeyHKVMKRPRUFOGSV-UHFFFAOYSA-N
XLogP3.23
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-chloro-2-nitroanilino)ethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-(4-chloro-2-nitroanilino)ethyl]-2-fluorobenzamide (CID 2883362) is N-[2-(4-chloro-2-nitroanilino)ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-(4-chloro-2-nitroanilino)ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-(4-chloro-2-nitroanilino)ethyl]-2-fluorobenzamide is O=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1F.
What is the InChIKey of N-[2-(4-chloro-2-nitroanilino)ethyl]-2-fluorobenzamide?
The InChIKey is HKVMKRPRUFOGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O3/c16-10-5-6-13(14(9-10)20(22)23)18-7-8-19-15(21)11-3-1-2-4-12(11)17/h1-6,9,18H,7-8H2,(H,19,21).
What are the key properties of N-[2-(4-chloro-2-nitroanilino)ethyl]-2-fluorobenzamide?
N-[2-(4-chloro-2-nitroanilino)ethyl]-2-fluorobenzamide has a molecular weight of 337.74 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-nitroanilino)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 2883362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).