2-(4-bromo-2-fluorophenoxy)-5-nitroaniline

C12H8BrFN2O3 — CID 62508307

IUPAC2-(4-bromo-2-fluorophenoxy)-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1F
InChIInChI=1S/C12H8BrFN2O3/c13-7-1-3-11(9(14)5-7)19-12-4-2-8(16(17)18)6-10(12)15/h1-6H,15H2
InChIKeyHLUQKGUAJAIKPG-UHFFFAOYSA-N
MW327.11 g/mol
LogP3.87
Rot. Bonds3

About 2-(4-bromo-2-fluorophenoxy)-5-nitroaniline

2-(4-bromo-2-fluorophenoxy)-5-nitroaniline (PubChem CID 62508307) has the molecular formula C12H8BrFN2O3 and a molecular weight of 327.11 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)-5-nitroaniline.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)-5-nitroaniline
PubChem CID62508307
Molecular FormulaC12H8BrFN2O3
Molecular Weight327.11 g/mol
Exact Mass325.97
IUPAC Name2-(4-bromo-2-fluorophenoxy)-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1F
InChIInChI=1S/C12H8BrFN2O3/c13-7-1-3-11(9(14)5-7)19-12-4-2-8(16(17)18)6-10(12)15/h1-6H,15H2
InChIKeyHLUQKGUAJAIKPG-UHFFFAOYSA-N
XLogP3.87
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-(4-bromo-2-chlorophenoxy)-5-nitroaniline
CID 62508136
4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile
CID 107670147
2-(3-bromo-4-fluorophenoxy)-5-nitroaniline
CID 83233807
2-(3,4-difluorophenoxy)-5-nitroaniline
CID 62506985
3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile
CID 43518305
2-(4-chloro-2-methylphenoxy)-5-nitroaniline
CID 62508306
2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline
CID 107722583
2-(3-fluorophenoxy)-5-nitroaniline
CID 55079751
4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide
CID 9112472
6-(4-bromo-2-fluorophenoxy)-5-nitropyridin-2-amine
CID 80881860
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
2-(2-fluoro-4-nitrophenoxy)phenol
CID 60869522

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenoxy)-5-nitroaniline?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)-5-nitroaniline (CID 62508307) is 2-(4-bromo-2-fluorophenoxy)-5-nitroaniline.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)-5-nitroaniline?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)-5-nitroaniline is Nc1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)-5-nitroaniline?
The InChIKey is HLUQKGUAJAIKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O3/c13-7-1-3-11(9(14)5-7)19-12-4-2-8(16(17)18)6-10(12)15/h1-6H,15H2.
What are the key properties of 2-(4-bromo-2-fluorophenoxy)-5-nitroaniline?
2-(4-bromo-2-fluorophenoxy)-5-nitroaniline has a molecular weight of 327.11 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)-5-nitroaniline is sourced from PubChem (CID 62508307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).