4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine

C13H10Br3FN2O — CID 103410813

IUPAC4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine
SMILESCOc1cc(Nc2cc(Br)c(F)cc2N)c(Br)cc1Br
InChIInChI=1S/C13H10Br3FN2O/c1-20-13-5-11(7(15)2-8(13)16)19-12-3-6(14)9(17)4-10(12)18/h2-5,19H,18H2,1H3
InChIKeySOFSLAVNKIYDJN-UHFFFAOYSA-N
MW468.95 g/mol
LogP5.45
Rot. Bonds3

About 4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine

4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine (PubChem CID 103410813) has the molecular formula C13H10Br3FN2O and a molecular weight of 468.95 g/mol. Its IUPAC name is 4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine
PubChem CID103410813
Molecular FormulaC13H10Br3FN2O
Molecular Weight468.95 g/mol
Exact Mass465.83
IUPAC Name4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine
SMILESCOc1cc(Nc2cc(Br)c(F)cc2N)c(Br)cc1Br
InChIInChI=1S/C13H10Br3FN2O/c1-20-13-5-11(7(15)2-8(13)16)19-12-3-6(14)9(17)4-10(12)18/h2-5,19H,18H2,1H3
InChIKeySOFSLAVNKIYDJN-UHFFFAOYSA-N
XLogP5.45
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.95
LogP ≤ 55.45
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

1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 102852460
1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63597815
4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116735392
4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine
CID 116735679
4-bromo-5-fluoro-1-N-(4-fluoro-2-methoxyphenyl)benzene-1,2-diamine
CID 66111706
4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736258
4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736340
4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
CID 107787234
6-N-(2,4-dibromo-5-methoxyphenyl)-1H-indazole-5,6-diamine
CID 107491236
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590831
sodium;4-bromo-5-fluoro-2-methoxyaniline;hydride
CID 175500910
1-N-(2-bromo-5-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590503

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine (CID 103410813) is 4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine is COc1cc(Nc2cc(Br)c(F)cc2N)c(Br)cc1Br.
What is the InChIKey of 4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine?
The InChIKey is SOFSLAVNKIYDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br3FN2O/c1-20-13-5-11(7(15)2-8(13)16)19-12-3-6(14)9(17)4-10(12)18/h2-5,19H,18H2,1H3.
What are the key properties of 4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine?
4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine has a molecular weight of 468.95 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 103410813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).