1-chloro-8-fluoroisoquinolin-5-amine

C9H6ClFN2 — CID 115020872

IUPAC1-chloro-8-fluoroisoquinolin-5-amine
SMILESNc1ccc(F)c2c(Cl)nccc12
InChIInChI=1S/C9H6ClFN2/c10-9-8-5(3-4-13-9)7(12)2-1-6(8)11/h1-4H,12H2
InChIKeyYOERVWPMCOVXRX-UHFFFAOYSA-N
MW196.61 g/mol
LogP2.61
Rot. Bonds

About 1-chloro-8-fluoroisoquinolin-5-amine

1-chloro-8-fluoroisoquinolin-5-amine (PubChem CID 115020872) has the molecular formula C9H6ClFN2 and a molecular weight of 196.61 g/mol. Its IUPAC name is 1-chloro-8-fluoroisoquinolin-5-amine.

Molecular Properties

Compound Name1-chloro-8-fluoroisoquinolin-5-amine
PubChem CID115020872
Molecular FormulaC9H6ClFN2
Molecular Weight196.61 g/mol
Exact Mass196.02
IUPAC Name1-chloro-8-fluoroisoquinolin-5-amine
SMILESNc1ccc(F)c2c(Cl)nccc12
InChIInChI=1S/C9H6ClFN2/c10-9-8-5(3-4-13-9)7(12)2-1-6(8)11/h1-4H,12H2
InChIKeyYOERVWPMCOVXRX-UHFFFAOYSA-N
XLogP2.61
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.61
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-chloro-8-fluoroisoquinolin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-8-fluoroisoquinolin-5-amine?
The IUPAC name of 1-chloro-8-fluoroisoquinolin-5-amine (CID 115020872) is 1-chloro-8-fluoroisoquinolin-5-amine.
What is the SMILES notation for 1-chloro-8-fluoroisoquinolin-5-amine?
The canonical SMILES for 1-chloro-8-fluoroisoquinolin-5-amine is Nc1ccc(F)c2c(Cl)nccc12.
What is the InChIKey of 1-chloro-8-fluoroisoquinolin-5-amine?
The InChIKey is YOERVWPMCOVXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN2/c10-9-8-5(3-4-13-9)7(12)2-1-6(8)11/h1-4H,12H2.
What are the key properties of 1-chloro-8-fluoroisoquinolin-5-amine?
1-chloro-8-fluoroisoquinolin-5-amine has a molecular weight of 196.61 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-8-fluoroisoquinolin-5-amine is sourced from PubChem (CID 115020872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).