8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine

C15H11BrFN3 — CID 103137126

IUPAC8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine
SMILESNc1ccc(Nc2ccc(F)cc2Br)c2cnccc12
InChIInChI=1S/C15H11BrFN3/c16-12-7-9(17)1-3-15(12)20-14-4-2-13(18)10-5-6-19-8-11(10)14/h1-8,20H,18H2
InChIKeyMTEGDAMTOYSQJB-UHFFFAOYSA-N
MW332.18 g/mol
LogP4.46
Rot. Bonds2

About 8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine

8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine (PubChem CID 103137126) has the molecular formula C15H11BrFN3 and a molecular weight of 332.18 g/mol. Its IUPAC name is 8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine
PubChem CID103137126
Molecular FormulaC15H11BrFN3
Molecular Weight332.18 g/mol
Exact Mass331.01
IUPAC Name8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine
SMILESNc1ccc(Nc2ccc(F)cc2Br)c2cnccc12
InChIInChI=1S/C15H11BrFN3/c16-12-7-9(17)1-3-15(12)20-14-4-2-13(18)10-5-6-19-8-11(10)14/h1-8,20H,18H2
InChIKeyMTEGDAMTOYSQJB-UHFFFAOYSA-N
XLogP4.46
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 54.46
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

5-N-(2,5-difluorophenyl)isoquinoline-5,8-diamine
CID 43448757
5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine
CID 43448758
8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine
CID 103138705
4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile
CID 103138842
8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-diamine
CID 103137873
8-N-(4-ethylphenyl)isoquinoline-5,8-diamine
CID 103137089
5-N-(2,6-difluorophenyl)isoquinoline-5,8-diamine
CID 43448805
2-N-(2,4-dibromophenyl)-4-fluorobenzene-1,2-diamine
CID 62376625
5-N-[(3-fluorophenyl)methyl]isoquinoline-5,8-diamine
CID 43448730
2-N-(2-bromo-4-chlorophenyl)-4-fluorobenzene-1,2-diamine
CID 81262967
2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62824778
isoquinoline-5,8-diamine;hydrochloride
CID 75525603

Frequently Asked Questions

What is the IUPAC name of 8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine?
The IUPAC name of 8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine (CID 103137126) is 8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine?
The canonical SMILES for 8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine is Nc1ccc(Nc2ccc(F)cc2Br)c2cnccc12.
What is the InChIKey of 8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine?
The InChIKey is MTEGDAMTOYSQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3/c16-12-7-9(17)1-3-15(12)20-14-4-2-13(18)10-5-6-19-8-11(10)14/h1-8,20H,18H2.
What are the key properties of 8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine?
8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine has a molecular weight of 332.18 g/mol, XLogP of 4.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 103137126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).