2-(1,1,1-trifluoro-4-methylpentan-2-yl)-3a,7a-dihydroisoindole-1,3-dione

C14H16F3NO2 — CID 58920460

IUPAC2-(1,1,1-trifluoro-4-methylpentan-2-yl)-3a,7a-dihydroisoindole-1,3-dione
SMILESCC(C)CC(N1C(=O)C2C=CC=CC2C1=O)C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-8(2)7-11(14(15,16)17)18-12(19)9-5-3-4-6-10(9)13(18)20/h3-6,8-11H,7H2,1-2H3
InChIKeyOQURMUPFDYLYFR-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.69
Rot. Bonds3

About 2-(1,1,1-trifluoro-4-methylpentan-2-yl)-3a,7a-dihydroisoindole-1,3-dione

2-(1,1,1-trifluoro-4-methylpentan-2-yl)-3a,7a-dihydroisoindole-1,3-dione (PubChem CID 58920460) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-(1,1,1-trifluoro-4-methylpentan-2-yl)-3a,7a-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1,1,1-trifluoro-4-methylpentan-2-yl)-3a,7a-dihydroisoindole-1,3-dione
PubChem CID58920460
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name2-(1,1,1-trifluoro-4-methylpentan-2-yl)-3a,7a-dihydroisoindole-1,3-dione
SMILESCC(C)CC(N1C(=O)C2C=CC=CC2C1=O)C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-8(2)7-11(14(15,16)17)18-12(19)9-5-3-4-6-10(9)13(18)20/h3-6,8-11H,7H2,1-2H3
InChIKeyOQURMUPFDYLYFR-UHFFFAOYSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-Difluoro-1-methyl-3a,7a-dihydroindol-2-one
CID 18956378
2-[(2S)-1-fluoropent-4-en-2-yl]-3a,7a-dihydroisoindole-1,3-dione
CID 68244252
(2-Methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone
CID 142809202
2-Ethyl-3a,7a-dihydroisoindole-1,3-dione
CID 19764293
2-Propyl-3a,7a-dihydroisoindole-1,3-dione
CID 20732278
2-Propan-2-yl-3a,7a-dihydroisoindole-1,3-dione
CID 57678700
2-(5-Methylhexyl)-3a,7a-dihydroisoindole-1,3-dione
CID 59153788
2-propan-2-yl-3a,7a-dihydro-3H-isoindol-1-one
CID 59640773
2-Methyl-3a,7a-dihydroisoindole-1,3-dione
CID 59792089
7-methylidene-2-propan-2-yl-4,7a-dihydro-3aH-isoindole-1,3-dione
CID 68133067
2-(2-Methylpropyl)-3a,7a-dihydroisoindole-1,3-dione
CID 70337301
2-[(3R)-4-methylpent-1-en-3-yl]-3a,7a-dihydroisoindole-1,3-dione
CID 89209567

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trifluoro-4-methylpentan-2-yl)-3a,7a-dihydroisoindole-1,3-dione?
The IUPAC name of 2-(1,1,1-trifluoro-4-methylpentan-2-yl)-3a,7a-dihydroisoindole-1,3-dione (CID 58920460) is 2-(1,1,1-trifluoro-4-methylpentan-2-yl)-3a,7a-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-(1,1,1-trifluoro-4-methylpentan-2-yl)-3a,7a-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-(1,1,1-trifluoro-4-methylpentan-2-yl)-3a,7a-dihydroisoindole-1,3-dione is CC(C)CC(N1C(=O)C2C=CC=CC2C1=O)C(F)(F)F.
What is the InChIKey of 2-(1,1,1-trifluoro-4-methylpentan-2-yl)-3a,7a-dihydroisoindole-1,3-dione?
The InChIKey is OQURMUPFDYLYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-8(2)7-11(14(15,16)17)18-12(19)9-5-3-4-6-10(9)13(18)20/h3-6,8-11H,7H2,1-2H3.
What are the key properties of 2-(1,1,1-trifluoro-4-methylpentan-2-yl)-3a,7a-dihydroisoindole-1,3-dione?
2-(1,1,1-trifluoro-4-methylpentan-2-yl)-3a,7a-dihydroisoindole-1,3-dione has a molecular weight of 287.28 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trifluoro-4-methylpentan-2-yl)-3a,7a-dihydroisoindole-1,3-dione is sourced from PubChem (CID 58920460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).