6-tert-butyl-2,3,3-trimethyl-4-(trifluoromethyl)isoindol-1-one

C16H20F3NO — CID 166507256

IUPAC6-tert-butyl-2,3,3-trimethyl-4-(trifluoromethyl)isoindol-1-one
SMILESCN1C(=O)c2cc(C(C)(C)C)cc(C(F)(F)F)c2C1(C)C
InChIInChI=1S/C16H20F3NO/c1-14(2,3)9-7-10-12(11(8-9)16(17,18)19)15(4,5)20(6)13(10)21/h7-8H,1-6H3
InChIKeyIORDDTYTQSYSKC-UHFFFAOYSA-N
MW299.34 g/mol
LogP4.32
Rot. Bonds

About 6-tert-butyl-2,3,3-trimethyl-4-(trifluoromethyl)isoindol-1-one

6-tert-butyl-2,3,3-trimethyl-4-(trifluoromethyl)isoindol-1-one (PubChem CID 166507256) has the molecular formula C16H20F3NO and a molecular weight of 299.34 g/mol. Its IUPAC name is 6-tert-butyl-2,3,3-trimethyl-4-(trifluoromethyl)isoindol-1-one.

Molecular Properties

Compound Name6-tert-butyl-2,3,3-trimethyl-4-(trifluoromethyl)isoindol-1-one
PubChem CID166507256
Molecular FormulaC16H20F3NO
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name6-tert-butyl-2,3,3-trimethyl-4-(trifluoromethyl)isoindol-1-one
SMILESCN1C(=O)c2cc(C(C)(C)C)cc(C(F)(F)F)c2C1(C)C
InChIInChI=1S/C16H20F3NO/c1-14(2,3)9-7-10-12(11(8-9)16(17,18)19)15(4,5)20(6)13(10)21/h7-8H,1-6H3
InChIKeyIORDDTYTQSYSKC-UHFFFAOYSA-N
XLogP4.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,3,3-trimethyl-4-(trifluoromethyl)isoindol-1-one?
The IUPAC name of 6-tert-butyl-2,3,3-trimethyl-4-(trifluoromethyl)isoindol-1-one (CID 166507256) is 6-tert-butyl-2,3,3-trimethyl-4-(trifluoromethyl)isoindol-1-one.
What is the SMILES notation for 6-tert-butyl-2,3,3-trimethyl-4-(trifluoromethyl)isoindol-1-one?
The canonical SMILES for 6-tert-butyl-2,3,3-trimethyl-4-(trifluoromethyl)isoindol-1-one is CN1C(=O)c2cc(C(C)(C)C)cc(C(F)(F)F)c2C1(C)C.
What is the InChIKey of 6-tert-butyl-2,3,3-trimethyl-4-(trifluoromethyl)isoindol-1-one?
The InChIKey is IORDDTYTQSYSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO/c1-14(2,3)9-7-10-12(11(8-9)16(17,18)19)15(4,5)20(6)13(10)21/h7-8H,1-6H3.
What are the key properties of 6-tert-butyl-2,3,3-trimethyl-4-(trifluoromethyl)isoindol-1-one?
6-tert-butyl-2,3,3-trimethyl-4-(trifluoromethyl)isoindol-1-one has a molecular weight of 299.34 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,3,3-trimethyl-4-(trifluoromethyl)isoindol-1-one is sourced from PubChem (CID 166507256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).