6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine

C15H11ClFN3 — CID 106947792

IUPAC6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine
SMILESNc1c(Nc2ccc(Cl)c(F)c2)ccc2cnccc12
InChIInChI=1S/C15H11ClFN3/c16-12-3-2-10(7-13(12)17)20-14-4-1-9-8-19-6-5-11(9)15(14)18/h1-8,20H,18H2
InChIKeyWTMPLJXICCWUHM-UHFFFAOYSA-N
MW287.73 g/mol
LogP4.35
Rot. Bonds2

About 6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine

6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine (PubChem CID 106947792) has the molecular formula C15H11ClFN3 and a molecular weight of 287.73 g/mol. Its IUPAC name is 6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine
PubChem CID106947792
Molecular FormulaC15H11ClFN3
Molecular Weight287.73 g/mol
Exact Mass287.06
IUPAC Name6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine
SMILESNc1c(Nc2ccc(Cl)c(F)c2)ccc2cnccc12
InChIInChI=1S/C15H11ClFN3/c16-12-3-2-10(7-13(12)17)20-14-4-1-9-8-19-6-5-11(9)15(14)18/h1-8,20H,18H2
InChIKeyWTMPLJXICCWUHM-UHFFFAOYSA-N
XLogP4.35
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.73
LogP ≤ 54.35
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-(3,5-dichlorophenyl)isoquinoline-5,6-diamine
CID 106947554
6-N-(2,6-difluorophenyl)isoquinoline-5,6-diamine
CID 106947600
6-N-(3-bromophenyl)isoquinoline-5,6-diamine
CID 106947573
6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine
CID 106948288
6-N-(3-methoxyphenyl)isoquinoline-5,6-diamine
CID 106947587
6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
CID 106947584
6-N-(3-ethylphenyl)isoquinoline-5,6-diamine
CID 106947586
6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
CID 106948458
4,6-dichloro-N-(4-chloro-3-fluorophenyl)-1,3,5-triazin-2-amine
CID 62870784
4-chloro-1-N-(4-chloro-3-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 66077226
2-N-(4-chloro-3-fluorophenyl)pyrazine-2,5-diamine
CID 80652778
8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine
CID 103138705

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine (CID 106947792) is 6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine is Nc1c(Nc2ccc(Cl)c(F)c2)ccc2cnccc12.
What is the InChIKey of 6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine?
The InChIKey is WTMPLJXICCWUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3/c16-12-3-2-10(7-13(12)17)20-14-4-1-9-8-19-6-5-11(9)15(14)18/h1-8,20H,18H2.
What are the key properties of 6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine?
6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine has a molecular weight of 287.73 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106947792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).