6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-isoindol-4-one

C11H12F3NO — CID 58139461

IUPAC6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-isoindol-4-one
SMILESCC1(C)CC(=O)C2=C(CN=C2C(F)(F)F)C1
InChIInChI=1S/C11H12F3NO/c1-10(2)3-6-5-15-9(11(12,13)14)8(6)7(16)4-10/h3-5H2,1-2H3
InChIKeyYHMYYMIGEXDIKK-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.69
Rot. Bonds

About 6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-isoindol-4-one

6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-isoindol-4-one (PubChem CID 58139461) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-isoindol-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-isoindol-4-one
PubChem CID58139461
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-isoindol-4-one
SMILESCC1(C)CC(=O)C2=C(CN=C2C(F)(F)F)C1
InChIInChI=1S/C11H12F3NO/c1-10(2)3-6-5-15-9(11(12,13)14)8(6)7(16)4-10/h3-5H2,1-2H3
InChIKeyYHMYYMIGEXDIKK-UHFFFAOYSA-N
XLogP2.69
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-isoindol-4-one?
The IUPAC name of 6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-isoindol-4-one (CID 58139461) is 6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-isoindol-4-one.
What is the SMILES notation for 6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-isoindol-4-one?
The canonical SMILES for 6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-isoindol-4-one is CC1(C)CC(=O)C2=C(CN=C2C(F)(F)F)C1.
What is the InChIKey of 6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-isoindol-4-one?
The InChIKey is YHMYYMIGEXDIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-10(2)3-6-5-15-9(11(12,13)14)8(6)7(16)4-10/h3-5H2,1-2H3.
What are the key properties of 6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-isoindol-4-one?
6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-isoindol-4-one has a molecular weight of 231.22 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-isoindol-4-one is sourced from PubChem (CID 58139461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).