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

C13H17F3N2O3 — CID 78779826

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NCC(F)(F)F
InChIInChI=1S/C13H17F3N2O3/c14-13(15,16)7-17-10(19)5-6-18-11(20)8-3-1-2-4-9(8)12(18)21/h8-9H,1-7H2,(H,17,19)
InChIKeyHTWZTMBJLWUOOB-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.23
Rot. Bonds4

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

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 78779826) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID78779826
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NCC(F)(F)F
InChIInChI=1S/C13H17F3N2O3/c14-13(15,16)7-17-10(19)5-6-18-11(20)8-3-1-2-4-9(8)12(18)21/h8-9H,1-7H2,(H,17,19)
InChIKeyHTWZTMBJLWUOOB-UHFFFAOYSA-N
XLogP1.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(Trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 156497157
Ethane;2-[[3-(trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 156792559
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 162496725
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-[6-(Trifluoromethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 82793923
N-[4-(3-ethyl-4-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
CID 101393227
N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104440371
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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide (CID 78779826) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide is O=C(CCN1C(=O)C2CCCCC2C1=O)NCC(F)(F)F.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is HTWZTMBJLWUOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c14-13(15,16)7-17-10(19)5-6-18-11(20)8-3-1-2-4-9(8)12(18)21/h8-9H,1-7H2,(H,17,19).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 306.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 78779826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).