2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile

C16H16F3N3O2 — CID 155435354

IUPAC2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile
SMILESN#CCC1CN(Cc2cc3c(c(C(F)(F)F)c2)CNC3=O)CCO1
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)14-6-10(5-12-13(14)7-21-15(12)23)8-22-3-4-24-11(9-22)1-2-20/h5-6,11H,1,3-4,7-9H2,(H,21,23)
InChIKeyFYMMMIVYDOVJJK-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.06
Rot. Bonds3

About 2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile

2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile (PubChem CID 155435354) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile
PubChem CID155435354
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile
SMILESN#CCC1CN(Cc2cc3c(c(C(F)(F)F)c2)CNC3=O)CCO1
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)14-6-10(5-12-13(14)7-21-15(12)23)8-22-3-4-24-11(9-22)1-2-20/h5-6,11H,1,3-4,7-9H2,(H,21,23)
InChIKeyFYMMMIVYDOVJJK-UHFFFAOYSA-N
XLogP2.06
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile 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 2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile (CID 155435354) is 2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile is N#CCC1CN(Cc2cc3c(c(C(F)(F)F)c2)CNC3=O)CCO1.
What is the InChIKey of 2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile?
The InChIKey is FYMMMIVYDOVJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c17-16(18,19)14-6-10(5-12-13(14)7-21-15(12)23)8-22-3-4-24-11(9-22)1-2-20/h5-6,11H,1,3-4,7-9H2,(H,21,23).
What are the key properties of 2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile?
2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile has a molecular weight of 339.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile is sourced from PubChem (CID 155435354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).