N-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline

C14H14FN3O3 — CID 63238025

IUPACN-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline
SMILESNc1cccc(OCCNc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H14FN3O3/c15-10-4-5-14(18(19)20)13(8-10)17-6-7-21-12-3-1-2-11(16)9-12/h1-5,8-9,17H,6-7,16H2
InChIKeyWQVIOAFKWAMBKZ-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.81
Rot. Bonds6

About N-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline

N-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline (PubChem CID 63238025) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is N-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline
PubChem CID63238025
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC NameN-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline
SMILESNc1cccc(OCCNc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H14FN3O3/c15-10-4-5-14(18(19)20)13(8-10)17-6-7-21-12-3-1-2-11(16)9-12/h1-5,8-9,17H,6-7,16H2
InChIKeyWQVIOAFKWAMBKZ-UHFFFAOYSA-N
XLogP2.81
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline
CID 2855013
N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline
CID 107302309
5-fluoro-2-nitro-N-propylaniline
CID 50987928
2-(5-fluoro-2-nitroanilino)ethylurea
CID 83114042
N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitropyridin-2-amine
CID 63237716
5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline
CID 107302311
N-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine
CID 113432130
5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 62377280
5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline
CID 116737071
N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 63238026
N-[2-(3-methoxyphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline
CID 3108299
3-[2-(4-methylsulfonylanilino)ethoxy]aniline
CID 61031379

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline?
The IUPAC name of N-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline (CID 63238025) is N-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline.
What is the SMILES notation for N-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline?
The canonical SMILES for N-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline is Nc1cccc(OCCNc2cc(F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline?
The InChIKey is WQVIOAFKWAMBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c15-10-4-5-14(18(19)20)13(8-10)17-6-7-21-12-3-1-2-11(16)9-12/h1-5,8-9,17H,6-7,16H2.
What are the key properties of N-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline?
N-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline has a molecular weight of 291.28 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline is sourced from PubChem (CID 63238025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).