2-benzyl-6-(trifluoromethyl)-3H-isoindol-1-one

C16H12F3NO — CID 67259751

IUPAC2-benzyl-6-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(C(F)(F)F)ccc2CN1Cc1ccccc1
InChIInChI=1S/C16H12F3NO/c17-16(18,19)13-7-6-12-10-20(15(21)14(12)8-13)9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyYQMAWSPILCWBLF-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.86
Rot. Bonds2

About 2-benzyl-6-(trifluoromethyl)-3H-isoindol-1-one

2-benzyl-6-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 67259751) has the molecular formula C16H12F3NO and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-benzyl-6-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-6-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID67259751
Molecular FormulaC16H12F3NO
Molecular Weight291.27 g/mol
Exact Mass291.09
IUPAC Name2-benzyl-6-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(C(F)(F)F)ccc2CN1Cc1ccccc1
InChIInChI=1S/C16H12F3NO/c17-16(18,19)13-7-6-12-10-20(15(21)14(12)8-13)9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyYQMAWSPILCWBLF-UHFFFAOYSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-6-(trifluoromethyl)-3H-isoindol-1-one (CID 67259751) is 2-benzyl-6-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-6-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-6-(trifluoromethyl)-3H-isoindol-1-one is O=C1c2cc(C(F)(F)F)ccc2CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is YQMAWSPILCWBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO/c17-16(18,19)13-7-6-12-10-20(15(21)14(12)8-13)9-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 2-benzyl-6-(trifluoromethyl)-3H-isoindol-1-one?
2-benzyl-6-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 291.27 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 67259751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).