2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C11H14F3NO3 — CID 104704511

IUPAC2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CC(O)C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c12-11(13,14)8(16)5-15-9(17)6-3-1-2-4-7(6)10(15)18/h6-8,16H,1-5H2
InChIKeyUKTCSALGDIAKMA-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.08
Rot. Bonds2

About 2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 104704511) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is 2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID104704511
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CC(O)C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c12-11(13,14)8(16)5-15-9(17)6-3-1-2-4-7(6)10(15)18/h6-8,16H,1-5H2
InChIKeyUKTCSALGDIAKMA-UHFFFAOYSA-N
XLogP1.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropanamide
CID 106172344
2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65221705
3-(2-cyclopentyl-2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104753293
2-[(2R)-2-aminopropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 104931620
(3aR,7aS)-2-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98130405
(3aR,7aS)-2-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 94385491
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid
CID 107472871
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate
CID 67621094
(3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124739699
1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid
CID 64562379
(4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione
CID 131855842
3-[2-cyclopentyl-2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104747843

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 104704511) is 2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1CC(O)C(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is UKTCSALGDIAKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3/c12-11(13,14)8(16)5-15-9(17)6-3-1-2-4-7(6)10(15)18/h6-8,16H,1-5H2.
What are the key properties of 2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 265.23 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 104704511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).