2-(5-bromo-4-fluoro-2-nitrophenoxy)aniline

C12H8BrFN2O3 — CID 116739616

IUPAC2-(5-bromo-4-fluoro-2-nitrophenoxy)aniline
SMILESNc1ccccc1Oc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8BrFN2O3/c13-7-5-12(10(16(17)18)6-8(7)14)19-11-4-2-1-3-9(11)15/h1-6H,15H2
InChIKeyYDEJAXXTIOKBCN-UHFFFAOYSA-N
MW327.11 g/mol
LogP3.87
Rot. Bonds3

About 2-(5-bromo-4-fluoro-2-nitrophenoxy)aniline

2-(5-bromo-4-fluoro-2-nitrophenoxy)aniline (PubChem CID 116739616) has the molecular formula C12H8BrFN2O3 and a molecular weight of 327.11 g/mol. Its IUPAC name is 2-(5-bromo-4-fluoro-2-nitrophenoxy)aniline.

Molecular Properties

Compound Name2-(5-bromo-4-fluoro-2-nitrophenoxy)aniline
PubChem CID116739616
Molecular FormulaC12H8BrFN2O3
Molecular Weight327.11 g/mol
Exact Mass325.97
IUPAC Name2-(5-bromo-4-fluoro-2-nitrophenoxy)aniline
SMILESNc1ccccc1Oc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8BrFN2O3/c13-7-5-12(10(16(17)18)6-8(7)14)19-11-4-2-1-3-9(11)15/h1-6H,15H2
InChIKeyYDEJAXXTIOKBCN-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

1-[2-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 103483326
1-bromo-2-fluoro-5-(4-methylphenoxy)-4-nitrobenzene
CID 118684340
4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline
CID 66110501
1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene
CID 116736759
1-bromo-2-fluoro-5-(fluoromethoxy)-4-nitrobenzene
CID 118807797
2-[(3-bromo-5-nitro-4-pyridinyl)oxy]aniline
CID 103519719
2-bromo-4-fluoro-1-(2-nitrophenoxy)benzene
CID 9112165
4-bromo-1-fluoro-2-(2-nitrophenoxy)benzene
CID 114673157
2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 116739714
5-bromo-2-(2-bromophenoxy)-4-fluoroaniline
CID 66112531
1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene
CID 88688224
3-(2-fluorophenoxy)-2-nitroaniline
CID 80864284

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-fluoro-2-nitrophenoxy)aniline?
The IUPAC name of 2-(5-bromo-4-fluoro-2-nitrophenoxy)aniline (CID 116739616) is 2-(5-bromo-4-fluoro-2-nitrophenoxy)aniline.
What is the SMILES notation for 2-(5-bromo-4-fluoro-2-nitrophenoxy)aniline?
The canonical SMILES for 2-(5-bromo-4-fluoro-2-nitrophenoxy)aniline is Nc1ccccc1Oc1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(5-bromo-4-fluoro-2-nitrophenoxy)aniline?
The InChIKey is YDEJAXXTIOKBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O3/c13-7-5-12(10(16(17)18)6-8(7)14)19-11-4-2-1-3-9(11)15/h1-6H,15H2.
What are the key properties of 2-(5-bromo-4-fluoro-2-nitrophenoxy)aniline?
2-(5-bromo-4-fluoro-2-nitrophenoxy)aniline 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-(5-bromo-4-fluoro-2-nitrophenoxy)aniline is sourced from PubChem (CID 116739616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).