6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine

C16H13BrFN3 — CID 106948458

IUPAC6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
SMILESCc1cc(Br)c(F)cc1Nc1ccc2cnccc2c1N
InChIInChI=1S/C16H13BrFN3/c1-9-6-12(17)13(18)7-15(9)21-14-3-2-10-8-20-5-4-11(10)16(14)19/h2-8,21H,19H2,1H3
InChIKeyLGPSIBOMVUOOJB-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.77
Rot. Bonds2

About 6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine

6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine (PubChem CID 106948458) has the molecular formula C16H13BrFN3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
PubChem CID106948458
Molecular FormulaC16H13BrFN3
Molecular Weight346.20 g/mol
Exact Mass345.03
IUPAC Name6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
SMILESCc1cc(Br)c(F)cc1Nc1ccc2cnccc2c1N
InChIInChI=1S/C16H13BrFN3/c1-9-6-12(17)13(18)7-15(9)21-14-3-2-10-8-20-5-4-11(10)16(14)19/h2-8,21H,19H2,1H3
InChIKeyLGPSIBOMVUOOJB-UHFFFAOYSA-N
XLogP4.77
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.77
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

6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
CID 106947584
6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine
CID 106948288
4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine
CID 66111882
6-N-(2,6-difluorophenyl)isoquinoline-5,6-diamine
CID 106947600
6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine
CID 106948290
6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine
CID 106947792
6-N-(3-bromophenyl)isoquinoline-5,6-diamine
CID 106947573
4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736340
6-N-(3-methoxyphenyl)isoquinoline-5,6-diamine
CID 106947587
6-N-(3,5-dichlorophenyl)isoquinoline-5,6-diamine
CID 106947554
6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine
CID 106947549
6-(4-bromo-3-fluorophenoxy)isoquinolin-5-amine
CID 106948708

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine (CID 106948458) is 6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine is Cc1cc(Br)c(F)cc1Nc1ccc2cnccc2c1N.
What is the InChIKey of 6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine?
The InChIKey is LGPSIBOMVUOOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3/c1-9-6-12(17)13(18)7-15(9)21-14-3-2-10-8-20-5-4-11(10)16(14)19/h2-8,21H,19H2,1H3.
What are the key properties of 6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine?
6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine has a molecular weight of 346.20 g/mol, XLogP of 4.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106948458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).