3-fluoro-3,4-dihydroisoquinoline

C9H8FN — CID 126545017

IUPAC3-fluoro-3,4-dihydroisoquinoline
SMILESFC1Cc2ccccc2C=N1
InChIInChI=1S/C9H8FN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4,6,9H,5H2
InChIKeyFEFDLWFJLODYGE-UHFFFAOYSA-N
MW149.17 g/mol
LogP1.96
Rot. Bonds

About 3-fluoro-3,4-dihydroisoquinoline

3-fluoro-3,4-dihydroisoquinoline (PubChem CID 126545017) has the molecular formula C9H8FN and a molecular weight of 149.17 g/mol. Its IUPAC name is 3-fluoro-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name3-fluoro-3,4-dihydroisoquinoline
PubChem CID126545017
Molecular FormulaC9H8FN
Molecular Weight149.17 g/mol
Exact Mass149.06
IUPAC Name3-fluoro-3,4-dihydroisoquinoline
SMILESFC1Cc2ccccc2C=N1
InChIInChI=1S/C9H8FN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4,6,9H,5H2
InChIKeyFEFDLWFJLODYGE-UHFFFAOYSA-N
XLogP1.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3,4-dihydroisoquinoline?
The IUPAC name of 3-fluoro-3,4-dihydroisoquinoline (CID 126545017) is 3-fluoro-3,4-dihydroisoquinoline.
What is the SMILES notation for 3-fluoro-3,4-dihydroisoquinoline?
The canonical SMILES for 3-fluoro-3,4-dihydroisoquinoline is FC1Cc2ccccc2C=N1.
What is the InChIKey of 3-fluoro-3,4-dihydroisoquinoline?
The InChIKey is FEFDLWFJLODYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4,6,9H,5H2.
What are the key properties of 3-fluoro-3,4-dihydroisoquinoline?
3-fluoro-3,4-dihydroisoquinoline has a molecular weight of 149.17 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3,4-dihydroisoquinoline is sourced from PubChem (CID 126545017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).