5-(1,1-difluorobut-3-enyl)-6-iodo-2,3-dihydro-1H-isoindole

C12H12F2IN — CID 163984693

IUPAC5-(1,1-difluorobut-3-enyl)-6-iodo-2,3-dihydro-1H-isoindole
SMILESC=CCC(F)(F)c1cc2c(cc1I)CNC2
InChIInChI=1S/C12H12F2IN/c1-2-3-12(13,14)10-4-8-6-16-7-9(8)5-11(10)15/h2,4-5,16H,1,3,6-7H2
InChIKeyTVFPWEFXBIGZKK-UHFFFAOYSA-N
MW335.14 g/mol
LogP3.56
Rot. Bonds3

About 5-(1,1-difluorobut-3-enyl)-6-iodo-2,3-dihydro-1H-isoindole

5-(1,1-difluorobut-3-enyl)-6-iodo-2,3-dihydro-1H-isoindole (PubChem CID 163984693) has the molecular formula C12H12F2IN and a molecular weight of 335.14 g/mol. Its IUPAC name is 5-(1,1-difluorobut-3-enyl)-6-iodo-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name5-(1,1-difluorobut-3-enyl)-6-iodo-2,3-dihydro-1H-isoindole
PubChem CID163984693
Molecular FormulaC12H12F2IN
Molecular Weight335.14 g/mol
Exact Mass335.00
IUPAC Name5-(1,1-difluorobut-3-enyl)-6-iodo-2,3-dihydro-1H-isoindole
SMILESC=CCC(F)(F)c1cc2c(cc1I)CNC2
InChIInChI=1S/C12H12F2IN/c1-2-3-12(13,14)10-4-8-6-16-7-9(8)5-11(10)15/h2,4-5,16H,1,3,6-7H2
InChIKeyTVFPWEFXBIGZKK-UHFFFAOYSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-(1,1-difluorobut-3-enyl)-6-iodo-2,3-dihydro-1H-isoindole 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 5-(1,1-difluorobut-3-enyl)-6-iodo-2,3-dihydro-1H-isoindole?
The IUPAC name of 5-(1,1-difluorobut-3-enyl)-6-iodo-2,3-dihydro-1H-isoindole (CID 163984693) is 5-(1,1-difluorobut-3-enyl)-6-iodo-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 5-(1,1-difluorobut-3-enyl)-6-iodo-2,3-dihydro-1H-isoindole?
The canonical SMILES for 5-(1,1-difluorobut-3-enyl)-6-iodo-2,3-dihydro-1H-isoindole is C=CCC(F)(F)c1cc2c(cc1I)CNC2.
What is the InChIKey of 5-(1,1-difluorobut-3-enyl)-6-iodo-2,3-dihydro-1H-isoindole?
The InChIKey is TVFPWEFXBIGZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2IN/c1-2-3-12(13,14)10-4-8-6-16-7-9(8)5-11(10)15/h2,4-5,16H,1,3,6-7H2.
What are the key properties of 5-(1,1-difluorobut-3-enyl)-6-iodo-2,3-dihydro-1H-isoindole?
5-(1,1-difluorobut-3-enyl)-6-iodo-2,3-dihydro-1H-isoindole has a molecular weight of 335.14 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluorobut-3-enyl)-6-iodo-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 163984693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).