5-(trifluoromethyl)-2,3-dihydroisoindol-1-one

C9H6F3NO — CID 100612119

IUPAC5-(trifluoromethyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C9H6F3NO/c10-9(11,12)6-1-2-7-5(3-6)4-13-8(7)14/h1-3H,4H2,(H,13,14)
InChIKeyLGMSAQINGSZASV-UHFFFAOYSA-N
MW201.15 g/mol
LogP1.95
Rot. Bonds

About 5-(trifluoromethyl)-2,3-dihydroisoindol-1-one

5-(trifluoromethyl)-2,3-dihydroisoindol-1-one (PubChem CID 100612119) has the molecular formula C9H6F3NO and a molecular weight of 201.15 g/mol. Its IUPAC name is 5-(trifluoromethyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-(trifluoromethyl)-2,3-dihydroisoindol-1-one
PubChem CID100612119
Molecular FormulaC9H6F3NO
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name5-(trifluoromethyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C9H6F3NO/c10-9(11,12)6-1-2-7-5(3-6)4-13-8(7)14/h1-3H,4H2,(H,13,14)
InChIKeyLGMSAQINGSZASV-UHFFFAOYSA-N
XLogP1.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Phthalimide
CID 6809
Phthalimidine
CID 10199
4-methyl-2,3-dihydro-1H-isoindole-1,3-dione
CID 228085
2-Methyl-2,3-dihydro-1H-isoindol-1-one
CID 220657
2-(3-Oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 2833078
N-propyl-3-(trifluoromethyl)benzenecarboxamide
CID 2767296
N-(4-methylbenzyl)-3-oxo-2-propylisoindoline-4-carboxamide
CID 16193483
(R)-9-propyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11163458
(R)-9-isopropyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11175045
(3R,10bR)-3-methyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol-6(2H)-one
CID 11185858
(R)-9-butyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11187156
(R)-9-cyclopropyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol-6(2H)-one
CID 11209786

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-(trifluoromethyl)-2,3-dihydroisoindol-1-one (CID 100612119) is 5-(trifluoromethyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-(trifluoromethyl)-2,3-dihydroisoindol-1-one is O=C1NCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 5-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The InChIKey is LGMSAQINGSZASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO/c10-9(11,12)6-1-2-7-5(3-6)4-13-8(7)14/h1-3H,4H2,(H,13,14).
What are the key properties of 5-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
5-(trifluoromethyl)-2,3-dihydroisoindol-1-one has a molecular weight of 201.15 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 100612119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).