4-bromo-1-N-(3-bromoquinolin-8-yl)-5-fluorobenzene-1,2-diamine

C15H10Br2FN3 — CID 116783114

IUPAC4-bromo-1-N-(3-bromoquinolin-8-yl)-5-fluorobenzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1Nc1cccc2cc(Br)cnc12
InChIInChI=1S/C15H10Br2FN3/c16-9-4-8-2-1-3-13(15(8)20-7-9)21-14-6-11(18)10(17)5-12(14)19/h1-7,21H,19H2
InChIKeyWNQGMHSCEUFYMD-UHFFFAOYSA-N
MW411.07 g/mol
LogP5.22
Rot. Bonds2

About 4-bromo-1-N-(3-bromoquinolin-8-yl)-5-fluorobenzene-1,2-diamine

4-bromo-1-N-(3-bromoquinolin-8-yl)-5-fluorobenzene-1,2-diamine (PubChem CID 116783114) has the molecular formula C15H10Br2FN3 and a molecular weight of 411.07 g/mol. Its IUPAC name is 4-bromo-1-N-(3-bromoquinolin-8-yl)-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(3-bromoquinolin-8-yl)-5-fluorobenzene-1,2-diamine
PubChem CID116783114
Molecular FormulaC15H10Br2FN3
Molecular Weight411.07 g/mol
Exact Mass408.92
IUPAC Name4-bromo-1-N-(3-bromoquinolin-8-yl)-5-fluorobenzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1Nc1cccc2cc(Br)cnc12
InChIInChI=1S/C15H10Br2FN3/c16-9-4-8-2-1-3-13(15(8)20-7-9)21-14-6-11(18)10(17)5-12(14)19/h1-7,21H,19H2
InChIKeyWNQGMHSCEUFYMD-UHFFFAOYSA-N
XLogP5.22
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.07
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(3-bromoquinolin-8-yl)-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(3-bromoquinolin-8-yl)-5-fluorobenzene-1,2-diamine (CID 116783114) is 4-bromo-1-N-(3-bromoquinolin-8-yl)-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(3-bromoquinolin-8-yl)-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(3-bromoquinolin-8-yl)-5-fluorobenzene-1,2-diamine is Nc1cc(Br)c(F)cc1Nc1cccc2cc(Br)cnc12.
What is the InChIKey of 4-bromo-1-N-(3-bromoquinolin-8-yl)-5-fluorobenzene-1,2-diamine?
The InChIKey is WNQGMHSCEUFYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2FN3/c16-9-4-8-2-1-3-13(15(8)20-7-9)21-14-6-11(18)10(17)5-12(14)19/h1-7,21H,19H2.
What are the key properties of 4-bromo-1-N-(3-bromoquinolin-8-yl)-5-fluorobenzene-1,2-diamine?
4-bromo-1-N-(3-bromoquinolin-8-yl)-5-fluorobenzene-1,2-diamine has a molecular weight of 411.07 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(3-bromoquinolin-8-yl)-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 116783114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).