2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide

C13H18F3N3O — CID 83214641

IUPAC2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCNC1CCCc2cn(CC(=O)NCC(F)(F)F)cc21
InChIInChI=1S/C13H18F3N3O/c1-17-11-4-2-3-9-5-19(6-10(9)11)7-12(20)18-8-13(14,15)16/h5-6,11,17H,2-4,7-8H2,1H3,(H,18,20)
InChIKeyIZYBFIZSEDBMCN-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.76
Rot. Bonds4

About 2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 83214641) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID83214641
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCNC1CCCc2cn(CC(=O)NCC(F)(F)F)cc21
InChIInChI=1S/C13H18F3N3O/c1-17-11-4-2-3-9-5-19(6-10(9)11)7-12(20)18-8-13(14,15)16/h5-6,11,17H,2-4,7-8H2,1H3,(H,18,20)
InChIKeyIZYBFIZSEDBMCN-UHFFFAOYSA-N
XLogP1.76
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 79097136
2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 79097703
2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 79098659
2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 79098704
2-[3-[cyclopropyl(ethylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 79099748
2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 79099872
2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 79103929
2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 79104259
2-[3-(1-aminopropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 79104611
2-[3-[1-(methylamino)propyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 79105506
2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 79105881
2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 79108298

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 83214641) is 2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide is CNC1CCCc2cn(CC(=O)NCC(F)(F)F)cc21.
What is the InChIKey of 2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is IZYBFIZSEDBMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-17-11-4-2-3-9-5-19(6-10(9)11)7-12(20)18-8-13(14,15)16/h5-6,11,17H,2-4,7-8H2,1H3,(H,18,20).
What are the key properties of 2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 289.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 83214641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).