N-(2-fluoroethyl)-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine

C18H20FN3O5 — CID 122181598

IUPACN-(2-fluoroethyl)-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine
SMILESO=[N+]([O-])c1ccc(CCN(CCF)CCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20FN3O5/c19-10-12-20(11-9-15-1-3-16(4-2-15)21(23)24)13-14-27-18-7-5-17(6-8-18)22(25)26/h1-8H,9-14H2
InChIKeyGRUHJMZPKAVTMD-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.40
Rot. Bonds11

About N-(2-fluoroethyl)-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine

N-(2-fluoroethyl)-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine (PubChem CID 122181598) has the molecular formula C18H20FN3O5 and a molecular weight of 377.37 g/mol. Its IUPAC name is N-(2-fluoroethyl)-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-(2-fluoroethyl)-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine
PubChem CID122181598
Molecular FormulaC18H20FN3O5
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC NameN-(2-fluoroethyl)-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine
SMILESO=[N+]([O-])c1ccc(CCN(CCF)CCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20FN3O5/c19-10-12-20(11-9-15-1-3-16(4-2-15)21(23)24)13-14-27-18-7-5-17(6-8-18)22(25)26/h1-8H,9-14H2
InChIKeyGRUHJMZPKAVTMD-UHFFFAOYSA-N
XLogP3.40
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine?
The IUPAC name of N-(2-fluoroethyl)-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine (CID 122181598) is N-(2-fluoroethyl)-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-(2-fluoroethyl)-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-(2-fluoroethyl)-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine is O=[N+]([O-])c1ccc(CCN(CCF)CCOc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(2-fluoroethyl)-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine?
The InChIKey is GRUHJMZPKAVTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5/c19-10-12-20(11-9-15-1-3-16(4-2-15)21(23)24)13-14-27-18-7-5-17(6-8-18)22(25)26/h1-8H,9-14H2.
What are the key properties of N-(2-fluoroethyl)-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine?
N-(2-fluoroethyl)-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine has a molecular weight of 377.37 g/mol, XLogP of 3.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 122181598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).