3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline

C12H7BrF2N2O3 — CID 107102649

IUPAC3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline
SMILESNc1cc(Oc2cc(Br)cc(F)c2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H7BrF2N2O3/c13-6-1-10(14)12(15)11(2-6)20-9-4-7(16)3-8(5-9)17(18)19/h1-5H,16H2
InChIKeyGWUNBYGNRJUBMZ-UHFFFAOYSA-N
MW345.10 g/mol
LogP4.01
Rot. Bonds3

About 3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline

3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline (PubChem CID 107102649) has the molecular formula C12H7BrF2N2O3 and a molecular weight of 345.10 g/mol. Its IUPAC name is 3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline.

Molecular Properties

Compound Name3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline
PubChem CID107102649
Molecular FormulaC12H7BrF2N2O3
Molecular Weight345.10 g/mol
Exact Mass343.96
IUPAC Name3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline
SMILESNc1cc(Oc2cc(Br)cc(F)c2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H7BrF2N2O3/c13-6-1-10(14)12(15)11(2-6)20-9-4-7(16)3-8(5-9)17(18)19/h1-5H,16H2
InChIKeyGWUNBYGNRJUBMZ-UHFFFAOYSA-N
XLogP4.01
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.10
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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

4-(5-bromo-2,3-difluorophenoxy)aniline
CID 107097389
3-bromo-5-nitroaniline;hydrochloride
CID 112756585
3-(4-iodophenoxy)-5-nitroaniline
CID 5057933
3-(3,4-dichlorophenoxy)-5-nitroaniline
CID 80874924
3-(2-ethylphenoxy)-5-nitroaniline
CID 80875741
4-(3-amino-5-nitrophenoxy)benzoic acid
CID 174260769
3-(2-bromo-6-nitrophenoxy)-5-nitroaniline
CID 81496661
5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline
CID 107100997
1-(3-bromo-5-nitrophenoxy)-2,4-dichlorobenzene
CID 169336525
3-(2,6-dimethoxyphenoxy)-5-nitroaniline
CID 80865638
5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine
CID 80824941
1-[5-(5-bromo-2,3-difluorophenoxy)-4-nitrothiophen-2-yl]ethanone
CID 107099850

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline?
The IUPAC name of 3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline (CID 107102649) is 3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline.
What is the SMILES notation for 3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline?
The canonical SMILES for 3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline is Nc1cc(Oc2cc(Br)cc(F)c2F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline?
The InChIKey is GWUNBYGNRJUBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF2N2O3/c13-6-1-10(14)12(15)11(2-6)20-9-4-7(16)3-8(5-9)17(18)19/h1-5H,16H2.
What are the key properties of 3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline?
3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline has a molecular weight of 345.10 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline is sourced from PubChem (CID 107102649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).