3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline

C14H12BrFN2O3 — CID 81314543

IUPAC3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline
SMILESCCNc1cc(Oc2cc(F)cc(Br)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12BrFN2O3/c1-2-17-11-6-12(18(19)20)8-14(7-11)21-13-4-9(15)3-10(16)5-13/h3-8,17H,2H2,1H3
InChIKeyLQGPQYXXNUZDJP-UHFFFAOYSA-N
MW355.16 g/mol
LogP4.72
Rot. Bonds5

About 3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline

3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline (PubChem CID 81314543) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is 3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline.

Molecular Properties

Compound Name3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline
PubChem CID81314543
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline
SMILESCCNc1cc(Oc2cc(F)cc(Br)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12BrFN2O3/c1-2-17-11-6-12(18(19)20)8-14(7-11)21-13-4-9(15)3-10(16)5-13/h3-8,17H,2H2,1H3
InChIKeyLQGPQYXXNUZDJP-UHFFFAOYSA-N
XLogP4.72
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

3-(3,5-difluorophenoxy)-N-ethyl-5-nitroaniline
CID 80880134
3-(3-fluorophenoxy)-5-nitro-N-propylaniline
CID 80865059
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
N-ethyl-3-(1-ethylpyrazol-4-yl)oxy-5-nitroaniline
CID 116805883
3-[3-(ethylamino)-5-nitrophenoxy]benzonitrile
CID 80865968
N-ethyl-3-(2-methylpropoxy)-5-nitroaniline
CID 80860634
N-ethyl-3-nitro-5-pentan-2-yloxyaniline
CID 102989295
1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene
CID 80752219
4-(3-bromo-5-fluorophenoxy)-N-ethylpyridin-2-amine
CID 113368173
3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80749061
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
N-ethyl-3-nitro-5-(2-piperidin-1-ylethoxy)aniline
CID 80879267

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline?
The IUPAC name of 3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline (CID 81314543) is 3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline.
What is the SMILES notation for 3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline?
The canonical SMILES for 3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline is CCNc1cc(Oc2cc(F)cc(Br)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline?
The InChIKey is LQGPQYXXNUZDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-2-17-11-6-12(18(19)20)8-14(7-11)21-13-4-9(15)3-10(16)5-13/h3-8,17H,2H2,1H3.
What are the key properties of 3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline?
3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline has a molecular weight of 355.16 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluorophenoxy)-N-ethyl-5-nitroaniline is sourced from PubChem (CID 81314543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).