1-fluoro-2,3-dihydroisoindole-1-carbaldehyde

C9H8FNO — CID 174516066

IUPAC1-fluoro-2,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1(F)NCc2ccccc21
InChIInChI=1S/C9H8FNO/c10-9(6-12)8-4-2-1-3-7(8)5-11-9/h1-4,6,11H,5H2
InChIKeyYFJRQAWNSXKTNM-UHFFFAOYSA-N
MW165.17 g/mol
LogP1.11
Rot. Bonds1

About 1-fluoro-2,3-dihydroisoindole-1-carbaldehyde

1-fluoro-2,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174516066) has the molecular formula C9H8FNO and a molecular weight of 165.17 g/mol. Its IUPAC name is 1-fluoro-2,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name1-fluoro-2,3-dihydroisoindole-1-carbaldehyde
PubChem CID174516066
Molecular FormulaC9H8FNO
Molecular Weight165.17 g/mol
Exact Mass165.06
IUPAC Name1-fluoro-2,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1(F)NCc2ccccc21
InChIInChI=1S/C9H8FNO/c10-9(6-12)8-4-2-1-3-7(8)5-11-9/h1-4,6,11H,5H2
InChIKeyYFJRQAWNSXKTNM-UHFFFAOYSA-N
XLogP1.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-fluoro-2,3-dihydroisoindole-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 1-fluoro-2,3-dihydroisoindole-1-carbaldehyde (CID 174516066) is 1-fluoro-2,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 1-fluoro-2,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 1-fluoro-2,3-dihydroisoindole-1-carbaldehyde is O=CC1(F)NCc2ccccc21.
What is the InChIKey of 1-fluoro-2,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is YFJRQAWNSXKTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO/c10-9(6-12)8-4-2-1-3-7(8)5-11-9/h1-4,6,11H,5H2.
What are the key properties of 1-fluoro-2,3-dihydroisoindole-1-carbaldehyde?
1-fluoro-2,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 165.17 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174516066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).