8-bromo-3-fluoroisoquinoline

C9H5BrFN — CID 131700051

IUPAC8-bromo-3-fluoroisoquinoline
SMILESFc1cc2cccc(Br)c2cn1
InChIInChI=1S/C9H5BrFN/c10-8-3-1-2-6-4-9(11)12-5-7(6)8/h1-5H
InChIKeyQLSFMXPZVPGIFN-UHFFFAOYSA-N
MW226.05 g/mol
LogP3.14
Rot. Bonds

About 8-bromo-3-fluoroisoquinoline

8-bromo-3-fluoroisoquinoline (PubChem CID 131700051) has the molecular formula C9H5BrFN and a molecular weight of 226.05 g/mol. Its IUPAC name is 8-bromo-3-fluoroisoquinoline.

Molecular Properties

Compound Name8-bromo-3-fluoroisoquinoline
PubChem CID131700051
Molecular FormulaC9H5BrFN
Molecular Weight226.05 g/mol
Exact Mass224.96
IUPAC Name8-bromo-3-fluoroisoquinoline
SMILESFc1cc2cccc(Br)c2cn1
InChIInChI=1S/C9H5BrFN/c10-8-3-1-2-6-4-9(11)12-5-7(6)8/h1-5H
InChIKeyQLSFMXPZVPGIFN-UHFFFAOYSA-N
XLogP3.14
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.05
LogP ≤ 53.14
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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Related Compounds

Isoquinoline
CID 8405
3-Bromoquinoline
CID 21413
6-Bromoquinoline
CID 79243
5-Bromoquinoline
CID 817321
4-Bromoisoquinoline
CID 73743
3-{[(1E)-5-bromo-2,3-dihydro-1H-inden-1-ylidene]methyl}pyridine
CID 6539767
(3-Pyridylmethylene)indane 9b
CID 6539768
3-(6-Bromonaphthalen-2-yl)pyridine
CID 11558270
Isoquinoline hydrochloride
CID 88878
5,8-Dibromoisoquinoline
CID 271281
3,6-Dibromoquinoline
CID 840332
5-Bromoisoquinoline
CID 736487

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-fluoroisoquinoline?
The IUPAC name of 8-bromo-3-fluoroisoquinoline (CID 131700051) is 8-bromo-3-fluoroisoquinoline.
What is the SMILES notation for 8-bromo-3-fluoroisoquinoline?
The canonical SMILES for 8-bromo-3-fluoroisoquinoline is Fc1cc2cccc(Br)c2cn1.
What is the InChIKey of 8-bromo-3-fluoroisoquinoline?
The InChIKey is QLSFMXPZVPGIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFN/c10-8-3-1-2-6-4-9(11)12-5-7(6)8/h1-5H.
What are the key properties of 8-bromo-3-fluoroisoquinoline?
8-bromo-3-fluoroisoquinoline has a molecular weight of 226.05 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-fluoroisoquinoline is sourced from PubChem (CID 131700051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).