1,3-difluoroisoquinoline

C9H5F2N — CID 23213311

IUPAC1,3-difluoroisoquinoline
SMILESFc1cc2ccccc2c(F)n1
InChIInChI=1S/C9H5F2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H
InChIKeyYUUGFARVOSOCLZ-UHFFFAOYSA-N
MW165.14 g/mol
LogP2.51
Rot. Bonds

About 1,3-difluoroisoquinoline

1,3-difluoroisoquinoline (PubChem CID 23213311) has the molecular formula C9H5F2N and a molecular weight of 165.14 g/mol. Its IUPAC name is 1,3-difluoroisoquinoline.

Molecular Properties

Compound Name1,3-difluoroisoquinoline
PubChem CID23213311
Molecular FormulaC9H5F2N
Molecular Weight165.14 g/mol
Exact Mass165.04
IUPAC Name1,3-difluoroisoquinoline
SMILESFc1cc2ccccc2c(F)n1
InChIInChI=1S/C9H5F2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H
InChIKeyYUUGFARVOSOCLZ-UHFFFAOYSA-N
XLogP2.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 52.51
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 1,3-difluoroisoquinoline?
The IUPAC name of 1,3-difluoroisoquinoline (CID 23213311) is 1,3-difluoroisoquinoline.
What is the SMILES notation for 1,3-difluoroisoquinoline?
The canonical SMILES for 1,3-difluoroisoquinoline is Fc1cc2ccccc2c(F)n1.
What is the InChIKey of 1,3-difluoroisoquinoline?
The InChIKey is YUUGFARVOSOCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H.
What are the key properties of 1,3-difluoroisoquinoline?
1,3-difluoroisoquinoline has a molecular weight of 165.14 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoroisoquinoline is sourced from PubChem (CID 23213311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).