4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine

C13H10Br2ClFN2 — CID 116736258

IUPAC4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine
SMILESCc1cc(Br)c(Nc2cc(Br)c(F)cc2N)cc1Cl
InChIInChI=1S/C13H10Br2ClFN2/c1-6-2-8(15)12(4-9(6)16)19-13-3-7(14)10(17)5-11(13)18/h2-5,19H,18H2,1H3
InChIKeyHWVKIYYIDSOJRQ-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.64
Rot. Bonds2

About 4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine

4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine (PubChem CID 116736258) has the molecular formula C13H10Br2ClFN2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine
PubChem CID116736258
Molecular FormulaC13H10Br2ClFN2
Molecular Weight408.50 g/mol
Exact Mass405.89
IUPAC Name4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine
SMILESCc1cc(Br)c(Nc2cc(Br)c(F)cc2N)cc1Cl
InChIInChI=1S/C13H10Br2ClFN2/c1-6-2-8(15)12(4-9(6)16)19-13-3-7(14)10(17)5-11(13)18/h2-5,19H,18H2,1H3
InChIKeyHWVKIYYIDSOJRQ-UHFFFAOYSA-N
XLogP5.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736340
4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116735392
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590831
1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine
CID 104722286
1-N-(5-bromo-2,4-difluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 102852474
4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine
CID 103410813
1-N-(2,5-dichloro-4-methylphenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 104725821
methyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate
CID 104725063
1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589913
1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine
CID 113445347
4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine
CID 116736058
4-bromo-1-N-(5-bromo-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 66111692

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine (CID 116736258) is 4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine is Cc1cc(Br)c(Nc2cc(Br)c(F)cc2N)cc1Cl.
What is the InChIKey of 4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine?
The InChIKey is HWVKIYYIDSOJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2ClFN2/c1-6-2-8(15)12(4-9(6)16)19-13-3-7(14)10(17)5-11(13)18/h2-5,19H,18H2,1H3.
What are the key properties of 4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine?
4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine has a molecular weight of 408.50 g/mol, XLogP of 5.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 116736258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).