5-bromo-3-(2,4-difluorophenoxy)benzene-1,2-diamine

C12H9BrF2N2O — CID 167433288

IUPAC5-bromo-3-(2,4-difluorophenoxy)benzene-1,2-diamine
SMILESNc1cc(Br)cc(Oc2ccc(F)cc2F)c1N
InChIInChI=1S/C12H9BrF2N2O/c13-6-3-9(16)12(17)11(4-6)18-10-2-1-7(14)5-8(10)15/h1-5H,16-17H2
InChIKeyAJNCHZWWRWMYAX-UHFFFAOYSA-N
MW315.12 g/mol
LogP3.68
Rot. Bonds2

About 5-bromo-3-(2,4-difluorophenoxy)benzene-1,2-diamine

5-bromo-3-(2,4-difluorophenoxy)benzene-1,2-diamine (PubChem CID 167433288) has the molecular formula C12H9BrF2N2O and a molecular weight of 315.12 g/mol. Its IUPAC name is 5-bromo-3-(2,4-difluorophenoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name5-bromo-3-(2,4-difluorophenoxy)benzene-1,2-diamine
PubChem CID167433288
Molecular FormulaC12H9BrF2N2O
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Name5-bromo-3-(2,4-difluorophenoxy)benzene-1,2-diamine
SMILESNc1cc(Br)cc(Oc2ccc(F)cc2F)c1N
InChIInChI=1S/C12H9BrF2N2O/c13-6-3-9(16)12(17)11(4-6)18-10-2-1-7(14)5-8(10)15/h1-5H,16-17H2
InChIKeyAJNCHZWWRWMYAX-UHFFFAOYSA-N
XLogP3.68
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-3-methoxyphenylene-1,2-diamine
CID 67062475
4-Bromo-6-fluoro-3-methoxybenzene-1,2-diamine hydrochloride
CID 165943602
Diamino diphenyl ether
CID 21585075
Diamino-phenyl ether
CID 22253755
5-Bromo-2-(4-fluorophenoxy)aniline
CID 26190461
4-Bromo-5-(1',1',2',2'-tetrafluoroethoxy)-1,2-benzenediamine
CID 19744233
3-(2-Bromo-5-fluorophenoxy)aniline
CID 21918788
3-(4-Bromo-3-fluorophenoxy)aniline
CID 21918789
3-(5-Bromo-2-fluorophenoxy)aniline
CID 23506022
3-(4-Bromo-2-fluorophenoxy)aniline
CID 23506108
5-Bromo-2-(2,4-difluorophenoxy)aniline
CID 26190500
2-(4-Bromophenoxy)-5-fluoroaniline
CID 28412147

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,4-difluorophenoxy)benzene-1,2-diamine?
The IUPAC name of 5-bromo-3-(2,4-difluorophenoxy)benzene-1,2-diamine (CID 167433288) is 5-bromo-3-(2,4-difluorophenoxy)benzene-1,2-diamine.
What is the SMILES notation for 5-bromo-3-(2,4-difluorophenoxy)benzene-1,2-diamine?
The canonical SMILES for 5-bromo-3-(2,4-difluorophenoxy)benzene-1,2-diamine is Nc1cc(Br)cc(Oc2ccc(F)cc2F)c1N.
What is the InChIKey of 5-bromo-3-(2,4-difluorophenoxy)benzene-1,2-diamine?
The InChIKey is AJNCHZWWRWMYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2O/c13-6-3-9(16)12(17)11(4-6)18-10-2-1-7(14)5-8(10)15/h1-5H,16-17H2.
What are the key properties of 5-bromo-3-(2,4-difluorophenoxy)benzene-1,2-diamine?
5-bromo-3-(2,4-difluorophenoxy)benzene-1,2-diamine has a molecular weight of 315.12 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,4-difluorophenoxy)benzene-1,2-diamine is sourced from PubChem (CID 167433288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).