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

C15H11BrFN3 — CID 43448758

IUPAC5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine
SMILESNc1ccc(Nc2ccc(Br)cc2F)c2ccncc12
InChIInChI=1S/C15H11BrFN3/c16-9-1-3-15(12(17)7-9)20-14-4-2-13(18)11-8-19-6-5-10(11)14/h1-8,20H,18H2
InChIKeyYVCLRHYFQKFFSF-UHFFFAOYSA-N
MW332.18 g/mol
LogP4.46
Rot. Bonds2

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

5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine (PubChem CID 43448758) has the molecular formula C15H11BrFN3 and a molecular weight of 332.18 g/mol. Its IUPAC name is 5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine
PubChem CID43448758
Molecular FormulaC15H11BrFN3
Molecular Weight332.18 g/mol
Exact Mass331.01
IUPAC Name5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine
SMILESNc1ccc(Nc2ccc(Br)cc2F)c2ccncc12
InChIInChI=1S/C15H11BrFN3/c16-9-1-3-15(12(17)7-9)20-14-4-2-13(18)11-8-19-6-5-10(11)14/h1-8,20H,18H2
InChIKeyYVCLRHYFQKFFSF-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-(2,6-difluorophenyl)isoquinoline-5,8-diamine
CID 43448805
8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine
CID 103137126
4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile
CID 103138842
8-N-(4-bromo-2-fluorophenyl)quinoline-5,8-diamine
CID 43450170
5-N-(4-iodophenyl)isoquinoline-5,8-diamine
CID 43448766
4-N-(4-bromo-2-fluorophenyl)-6-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22543522
8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-diamine
CID 103137873
5-N-(4-ethylphenyl)isoquinoline-5,8-diamine
CID 43448787
[3-(4-bromo-2-fluoroanilino)-4-pyridinyl]-ethyl-oxophosphanium
CID 170193447
4-amino-3-(4-bromo-2-fluoroanilino)benzonitrile
CID 104711437
isoquinoline-5,8-diamine;hydrochloride
CID 75525603

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine?
The IUPAC name of 5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine (CID 43448758) is 5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine?
The canonical SMILES for 5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine is Nc1ccc(Nc2ccc(Br)cc2F)c2ccncc12.
What is the InChIKey of 5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine?
The InChIKey is YVCLRHYFQKFFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3/c16-9-1-3-15(12(17)7-9)20-14-4-2-13(18)11-8-19-6-5-10(11)14/h1-8,20H,18H2.
What are the key properties of 5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine?
5-N-(4-bromo-2-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 5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 43448758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).