N-butyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide

C16H23F3N2O3 — CID 78867590

IUPACN-butyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCN(CC(F)(F)F)C(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C16H23F3N2O3/c1-2-3-8-20(10-16(17,18)19)13(22)9-21-14(23)11-6-4-5-7-12(11)15(21)24/h11-12H,2-10H2,1H3
InChIKeyAKILPPLJXCXYEW-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.35
Rot. Bonds6

About N-butyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide

N-butyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 78867590) has the molecular formula C16H23F3N2O3 and a molecular weight of 348.37 g/mol. Its IUPAC name is N-butyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID78867590
Molecular FormulaC16H23F3N2O3
Molecular Weight348.37 g/mol
Exact Mass348.17
IUPAC NameN-butyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCN(CC(F)(F)F)C(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C16H23F3N2O3/c1-2-3-8-20(10-16(17,18)19)13(22)9-21-14(23)11-6-4-5-7-12(11)15(21)24/h11-12H,2-10H2,1H3
InChIKeyAKILPPLJXCXYEW-UHFFFAOYSA-N
XLogP2.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(Diethylamino)ethyl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 312039
2-[2-[4-(2,2-Difluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 49071839
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 49074583
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 55526270
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
CID 55812592
N-butyl-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 78884423
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 112783843
2-(3-Amino-2,2-difluoropropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 113577860
N-(3-amino-2,2-difluoropropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride
CID 120408985
N-(3-amino-2,2-difluoropropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 120408986
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120812139
2-[1-[3-(2,2-Difluoroethyl)azetidin-1-yl]-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 132387171

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-butyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 78867590) is N-butyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-butyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-butyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide is CCCCN(CC(F)(F)F)C(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-butyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is AKILPPLJXCXYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O3/c1-2-3-8-20(10-16(17,18)19)13(22)9-21-14(23)11-6-4-5-7-12(11)15(21)24/h11-12H,2-10H2,1H3.
What are the key properties of N-butyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
N-butyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 348.37 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 78867590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).