2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide

C12H16F3N3O — CID 83213468

IUPAC2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESNC1CCCc2cn(CC(=O)NCC(F)(F)F)cc21
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)7-17-11(19)6-18-4-8-2-1-3-10(16)9(8)5-18/h4-5,10H,1-3,6-7,16H2,(H,17,19)
InChIKeyZIHBSKFLANTJIO-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.50
Rot. Bonds3

About 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 83213468) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID83213468
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESNC1CCCc2cn(CC(=O)NCC(F)(F)F)cc21
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)7-17-11(19)6-18-4-8-2-1-3-10(16)9(8)5-18/h4-5,10H,1-3,6-7,16H2,(H,17,19)
InChIKeyZIHBSKFLANTJIO-UHFFFAOYSA-N
XLogP1.50
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 83213468) is 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide is NC1CCCc2cn(CC(=O)NCC(F)(F)F)cc21.
What is the InChIKey of 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ZIHBSKFLANTJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c13-12(14,15)7-17-11(19)6-18-4-8-2-1-3-10(16)9(8)5-18/h4-5,10H,1-3,6-7,16H2,(H,17,19).
What are the key properties of 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 275.27 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 83213468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).