5-chloro-8-fluoro-3,4-dihydroisoquinoline

C9H7ClFN — CID 141197332

IUPAC5-chloro-8-fluoro-3,4-dihydroisoquinoline
SMILESFc1ccc(Cl)c2c1C=NCC2
InChIInChI=1S/C9H7ClFN/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-2,5H,3-4H2
InChIKeyLGALBBZZSRUCAD-UHFFFAOYSA-N
MW183.61 g/mol
LogP2.45
Rot. Bonds

About 5-chloro-8-fluoro-3,4-dihydroisoquinoline

5-chloro-8-fluoro-3,4-dihydroisoquinoline (PubChem CID 141197332) has the molecular formula C9H7ClFN and a molecular weight of 183.61 g/mol. Its IUPAC name is 5-chloro-8-fluoro-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name5-chloro-8-fluoro-3,4-dihydroisoquinoline
PubChem CID141197332
Molecular FormulaC9H7ClFN
Molecular Weight183.61 g/mol
Exact Mass183.03
IUPAC Name5-chloro-8-fluoro-3,4-dihydroisoquinoline
SMILESFc1ccc(Cl)c2c1C=NCC2
InChIInChI=1S/C9H7ClFN/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-2,5H,3-4H2
InChIKeyLGALBBZZSRUCAD-UHFFFAOYSA-N
XLogP2.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.61
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-fluoro-3,4-dihydroisoquinoline?
The IUPAC name of 5-chloro-8-fluoro-3,4-dihydroisoquinoline (CID 141197332) is 5-chloro-8-fluoro-3,4-dihydroisoquinoline.
What is the SMILES notation for 5-chloro-8-fluoro-3,4-dihydroisoquinoline?
The canonical SMILES for 5-chloro-8-fluoro-3,4-dihydroisoquinoline is Fc1ccc(Cl)c2c1C=NCC2.
What is the InChIKey of 5-chloro-8-fluoro-3,4-dihydroisoquinoline?
The InChIKey is LGALBBZZSRUCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-2,5H,3-4H2.
What are the key properties of 5-chloro-8-fluoro-3,4-dihydroisoquinoline?
5-chloro-8-fluoro-3,4-dihydroisoquinoline has a molecular weight of 183.61 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-fluoro-3,4-dihydroisoquinoline is sourced from PubChem (CID 141197332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).