1,4-dichloro-5-fluoroisoquinoline

C9H4Cl2FN — CID 84681499

IUPAC1,4-dichloro-5-fluoroisoquinoline
SMILESFc1cccc2c(Cl)ncc(Cl)c12
InChIInChI=1S/C9H4Cl2FN/c10-6-4-13-9(11)5-2-1-3-7(12)8(5)6/h1-4H
InChIKeySNROSHIZLFAEBQ-UHFFFAOYSA-N
MW216.04 g/mol
LogP3.68
Rot. Bonds

About 1,4-dichloro-5-fluoroisoquinoline

1,4-dichloro-5-fluoroisoquinoline (PubChem CID 84681499) has the molecular formula C9H4Cl2FN and a molecular weight of 216.04 g/mol. Its IUPAC name is 1,4-dichloro-5-fluoroisoquinoline.

Molecular Properties

Compound Name1,4-dichloro-5-fluoroisoquinoline
PubChem CID84681499
Molecular FormulaC9H4Cl2FN
Molecular Weight216.04 g/mol
Exact Mass214.97
IUPAC Name1,4-dichloro-5-fluoroisoquinoline
SMILESFc1cccc2c(Cl)ncc(Cl)c12
InChIInChI=1S/C9H4Cl2FN/c10-6-4-13-9(11)5-2-1-3-7(12)8(5)6/h1-4H
InChIKeySNROSHIZLFAEBQ-UHFFFAOYSA-N
XLogP3.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.04
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-5-fluoroisoquinoline?
The IUPAC name of 1,4-dichloro-5-fluoroisoquinoline (CID 84681499) is 1,4-dichloro-5-fluoroisoquinoline.
What is the SMILES notation for 1,4-dichloro-5-fluoroisoquinoline?
The canonical SMILES for 1,4-dichloro-5-fluoroisoquinoline is Fc1cccc2c(Cl)ncc(Cl)c12.
What is the InChIKey of 1,4-dichloro-5-fluoroisoquinoline?
The InChIKey is SNROSHIZLFAEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2FN/c10-6-4-13-9(11)5-2-1-3-7(12)8(5)6/h1-4H.
What are the key properties of 1,4-dichloro-5-fluoroisoquinoline?
1,4-dichloro-5-fluoroisoquinoline has a molecular weight of 216.04 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-5-fluoroisoquinoline is sourced from PubChem (CID 84681499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).