(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide

C13H15F3N2O3 — CID 18775642

IUPAC(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](C(=O)NCC(F)(F)F)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C13H15F3N2O3/c1-7(10(19)17-6-13(14,15)16)18-11(20)8-4-2-3-5-9(8)12(18)21/h2-3,7-9H,4-6H2,1H3,(H,17,19)/t7-,8?,9?/m0/s1
InChIKeyIXBGIGUEDFLJII-UEJVZZJDSA-N
MW304.27 g/mol
LogP1.00
Rot. Bonds3

About (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 18775642) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID18775642
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](C(=O)NCC(F)(F)F)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C13H15F3N2O3/c1-7(10(19)17-6-13(14,15)16)18-11(20)8-4-2-3-5-9(8)12(18)21/h2-3,7-9H,4-6H2,1H3,(H,17,19)/t7-,8?,9?/m0/s1
InChIKeyIXBGIGUEDFLJII-UEJVZZJDSA-N
XLogP1.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide (CID 18775642) is (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide is C[C@@H](C(=O)NCC(F)(F)F)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is IXBGIGUEDFLJII-UEJVZZJDSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-7(10(19)17-6-13(14,15)16)18-11(20)8-4-2-3-5-9(8)12(18)21/h2-3,7-9H,4-6H2,1H3,(H,17,19)/t7-,8?,9?/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 304.27 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 18775642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).