7-tert-butyl-2,4-dimethyl-4-(2,2,2-trifluoroethyl)isoquinoline-1,3-dione

C17H20F3NO2 — CID 138963169

IUPAC7-tert-butyl-2,4-dimethyl-4-(2,2,2-trifluoroethyl)isoquinoline-1,3-dione
SMILESCN1C(=O)c2cc(C(C)(C)C)ccc2C(C)(CC(F)(F)F)C1=O
InChIInChI=1S/C17H20F3NO2/c1-15(2,3)10-6-7-12-11(8-10)13(22)21(5)14(23)16(12,4)9-17(18,19)20/h6-8H,9H2,1-5H3
InChIKeyDHLATQDVMJHBDG-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.81
Rot. Bonds1

About 7-tert-butyl-2,4-dimethyl-4-(2,2,2-trifluoroethyl)isoquinoline-1,3-dione

7-tert-butyl-2,4-dimethyl-4-(2,2,2-trifluoroethyl)isoquinoline-1,3-dione (PubChem CID 138963169) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 7-tert-butyl-2,4-dimethyl-4-(2,2,2-trifluoroethyl)isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-tert-butyl-2,4-dimethyl-4-(2,2,2-trifluoroethyl)isoquinoline-1,3-dione
PubChem CID138963169
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name7-tert-butyl-2,4-dimethyl-4-(2,2,2-trifluoroethyl)isoquinoline-1,3-dione
SMILESCN1C(=O)c2cc(C(C)(C)C)ccc2C(C)(CC(F)(F)F)C1=O
InChIInChI=1S/C17H20F3NO2/c1-15(2,3)10-6-7-12-11(8-10)13(22)21(5)14(23)16(12,4)9-17(18,19)20/h6-8H,9H2,1-5H3
InChIKeyDHLATQDVMJHBDG-UHFFFAOYSA-N
XLogP3.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-2,4-dimethyl-4-(2,2,2-trifluoroethyl)isoquinoline-1,3-dione with MolForge

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Related Compounds

2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
CID 2834616
Azonafide
CID 9948896
N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25218397
2-(2-Phenylethyl)-1,3(2H,4H)-isoquinolinedione
CID 713096
1-(3,4-Dimethylbenzoyl)-4-methylpiperidine
CID 789001
2-Methyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 349436
7-Methyl-1,2,3,4-tetrahydroisoquinolin-1-one
CID 15507355
(13aS)-11-(trifluoromethyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 168281237
Csaiswhxokkehx-uhfffaoysa-
CID 10520573
Auebofazjrkwrr-uhfffaoysa-
CID 10831452
Wycukpgwkdnqdv-uhfffaoysa-
CID 10854029
2,7-Bis(3-(dimethylamino)propyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
CID 157462

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2,4-dimethyl-4-(2,2,2-trifluoroethyl)isoquinoline-1,3-dione?
The IUPAC name of 7-tert-butyl-2,4-dimethyl-4-(2,2,2-trifluoroethyl)isoquinoline-1,3-dione (CID 138963169) is 7-tert-butyl-2,4-dimethyl-4-(2,2,2-trifluoroethyl)isoquinoline-1,3-dione.
What is the SMILES notation for 7-tert-butyl-2,4-dimethyl-4-(2,2,2-trifluoroethyl)isoquinoline-1,3-dione?
The canonical SMILES for 7-tert-butyl-2,4-dimethyl-4-(2,2,2-trifluoroethyl)isoquinoline-1,3-dione is CN1C(=O)c2cc(C(C)(C)C)ccc2C(C)(CC(F)(F)F)C1=O.
What is the InChIKey of 7-tert-butyl-2,4-dimethyl-4-(2,2,2-trifluoroethyl)isoquinoline-1,3-dione?
The InChIKey is DHLATQDVMJHBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO2/c1-15(2,3)10-6-7-12-11(8-10)13(22)21(5)14(23)16(12,4)9-17(18,19)20/h6-8H,9H2,1-5H3.
What are the key properties of 7-tert-butyl-2,4-dimethyl-4-(2,2,2-trifluoroethyl)isoquinoline-1,3-dione?
7-tert-butyl-2,4-dimethyl-4-(2,2,2-trifluoroethyl)isoquinoline-1,3-dione has a molecular weight of 327.35 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2,4-dimethyl-4-(2,2,2-trifluoroethyl)isoquinoline-1,3-dione is sourced from PubChem (CID 138963169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).