3-(aminomethyl)-2-(2,2-difluoroethyl)-3H-isoindol-1-one

C11H12F2N2O — CID 131555360

IUPAC3-(aminomethyl)-2-(2,2-difluoroethyl)-3H-isoindol-1-one
SMILESNCC1c2ccccc2C(=O)N1CC(F)F
InChIInChI=1S/C11H12F2N2O/c12-10(13)6-15-9(5-14)7-3-1-2-4-8(7)11(15)16/h1-4,9-10H,5-6,14H2
InChIKeyLHDYIJLJWYRAAV-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.41
Rot. Bonds3

About 3-(aminomethyl)-2-(2,2-difluoroethyl)-3H-isoindol-1-one

3-(aminomethyl)-2-(2,2-difluoroethyl)-3H-isoindol-1-one (PubChem CID 131555360) has the molecular formula C11H12F2N2O and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-(aminomethyl)-2-(2,2-difluoroethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-2-(2,2-difluoroethyl)-3H-isoindol-1-one
PubChem CID131555360
Molecular FormulaC11H12F2N2O
Molecular Weight226.23 g/mol
Exact Mass226.09
IUPAC Name3-(aminomethyl)-2-(2,2-difluoroethyl)-3H-isoindol-1-one
SMILESNCC1c2ccccc2C(=O)N1CC(F)F
InChIInChI=1S/C11H12F2N2O/c12-10(13)6-15-9(5-14)7-3-1-2-4-8(7)11(15)16/h1-4,9-10H,5-6,14H2
InChIKeyLHDYIJLJWYRAAV-UHFFFAOYSA-N
XLogP1.41
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(aminomethyl)-2-(2,2-difluoroethyl)-3H-isoindol-1-one 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 3-(aminomethyl)-2-(2,2-difluoroethyl)-3H-isoindol-1-one?
The IUPAC name of 3-(aminomethyl)-2-(2,2-difluoroethyl)-3H-isoindol-1-one (CID 131555360) is 3-(aminomethyl)-2-(2,2-difluoroethyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(aminomethyl)-2-(2,2-difluoroethyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(aminomethyl)-2-(2,2-difluoroethyl)-3H-isoindol-1-one is NCC1c2ccccc2C(=O)N1CC(F)F.
What is the InChIKey of 3-(aminomethyl)-2-(2,2-difluoroethyl)-3H-isoindol-1-one?
The InChIKey is LHDYIJLJWYRAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O/c12-10(13)6-15-9(5-14)7-3-1-2-4-8(7)11(15)16/h1-4,9-10H,5-6,14H2.
What are the key properties of 3-(aminomethyl)-2-(2,2-difluoroethyl)-3H-isoindol-1-one?
3-(aminomethyl)-2-(2,2-difluoroethyl)-3H-isoindol-1-one has a molecular weight of 226.23 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-(2,2-difluoroethyl)-3H-isoindol-1-one is sourced from PubChem (CID 131555360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).