2-(2,2-difluoro-3-imidazol-1-ylpropyl)isoindole-1,3-dione

C14H11F2N3O2 — CID 19914608

IUPAC2-(2,2-difluoro-3-imidazol-1-ylpropyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(F)(F)Cn1ccnc1
InChIInChI=1S/C14H11F2N3O2/c15-14(16,7-18-6-5-17-9-18)8-19-12(20)10-3-1-2-4-11(10)13(19)21/h1-6,9H,7-8H2
InChIKeyPOLRKOVCUQWHQD-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.81
Rot. Bonds4

About 2-(2,2-difluoro-3-imidazol-1-ylpropyl)isoindole-1,3-dione

2-(2,2-difluoro-3-imidazol-1-ylpropyl)isoindole-1,3-dione (PubChem CID 19914608) has the molecular formula C14H11F2N3O2 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-(2,2-difluoro-3-imidazol-1-ylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,2-difluoro-3-imidazol-1-ylpropyl)isoindole-1,3-dione
PubChem CID19914608
Molecular FormulaC14H11F2N3O2
Molecular Weight291.26 g/mol
Exact Mass291.08
IUPAC Name2-(2,2-difluoro-3-imidazol-1-ylpropyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(F)(F)Cn1ccnc1
InChIInChI=1S/C14H11F2N3O2/c15-14(16,7-18-6-5-17-9-18)8-19-12(20)10-3-1-2-4-11(10)13(19)21/h1-6,9H,7-8H2
InChIKeyPOLRKOVCUQWHQD-UHFFFAOYSA-N
XLogP1.81
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-3-imidazol-1-ylpropyl)isoindole-1,3-dione?
The IUPAC name of 2-(2,2-difluoro-3-imidazol-1-ylpropyl)isoindole-1,3-dione (CID 19914608) is 2-(2,2-difluoro-3-imidazol-1-ylpropyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,2-difluoro-3-imidazol-1-ylpropyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,2-difluoro-3-imidazol-1-ylpropyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC(F)(F)Cn1ccnc1.
What is the InChIKey of 2-(2,2-difluoro-3-imidazol-1-ylpropyl)isoindole-1,3-dione?
The InChIKey is POLRKOVCUQWHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O2/c15-14(16,7-18-6-5-17-9-18)8-19-12(20)10-3-1-2-4-11(10)13(19)21/h1-6,9H,7-8H2.
What are the key properties of 2-(2,2-difluoro-3-imidazol-1-ylpropyl)isoindole-1,3-dione?
2-(2,2-difluoro-3-imidazol-1-ylpropyl)isoindole-1,3-dione has a molecular weight of 291.26 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-3-imidazol-1-ylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 19914608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).