(3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C11H11F6NO2 — CID 171394291

IUPAC(3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCN1C(=O)[C@H]2CC(C(F)(F)F)C(C(F)(F)F)C[C@H]2C1=O
InChIInChI=1S/C11H11F6NO2/c1-18-8(19)4-2-6(10(12,13)14)7(11(15,16)17)3-5(4)9(18)20/h4-7H,2-3H2,1H3/t4-,5+,6?,7?
InChIKeyKYADLZUDMNWGDX-DPTVFECHSA-N
MW303.20 g/mol
LogP2.37
Rot. Bonds

About (3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 171394291) has the molecular formula C11H11F6NO2 and a molecular weight of 303.20 g/mol. Its IUPAC name is (3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID171394291
Molecular FormulaC11H11F6NO2
Molecular Weight303.20 g/mol
Exact Mass303.07
IUPAC Name(3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCN1C(=O)[C@H]2CC(C(F)(F)F)C(C(F)(F)F)C[C@H]2C1=O
InChIInChI=1S/C11H11F6NO2/c1-18-8(19)4-2-6(10(12,13)14)7(11(15,16)17)3-5(4)9(18)20/h4-7H,2-3H2,1H3/t4-,5+,6?,7?
InChIKeyKYADLZUDMNWGDX-DPTVFECHSA-N
XLogP2.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 171394291) is (3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CN1C(=O)[C@H]2CC(C(F)(F)F)C(C(F)(F)F)C[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is KYADLZUDMNWGDX-DPTVFECHSA-N. The full InChI is InChI=1S/C11H11F6NO2/c1-18-8(19)4-2-6(10(12,13)14)7(11(15,16)17)3-5(4)9(18)20/h4-7H,2-3H2,1H3/t4-,5+,6?,7?.
What are the key properties of (3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 303.20 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 171394291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).