5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroisoindol-1-one

C17H11F6NO2 — CID 22594214

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C17H11F6NO2/c18-16(19,20)11-3-9(4-12(6-11)17(21,22)23)8-26-13-1-2-14-10(5-13)7-24-15(14)25/h1-6H,7-8H2,(H,24,25)
InChIKeyUENKBLWQWIESKT-UHFFFAOYSA-N
MW375.27 g/mol
LogP4.55
Rot. Bonds3

About 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroisoindol-1-one

5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 22594214) has the molecular formula C17H11F6NO2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroisoindol-1-one
PubChem CID22594214
Molecular FormulaC17H11F6NO2
Molecular Weight375.27 g/mol
Exact Mass375.07
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C17H11F6NO2/c18-16(19,20)11-3-9(4-12(6-11)17(21,22)23)8-26-13-1-2-14-10(5-13)7-24-15(14)25/h1-6H,7-8H2,(H,24,25)
InChIKeyUENKBLWQWIESKT-UHFFFAOYSA-N
XLogP4.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(benzyloxy)-1H-isoindole-1,3(2H)-dione
CID 10682287
N-(3-(trifluoromethyl)benzyl)-4-phenoxybenzamide
CID 11703439
N-(3-(trifluoromethoxy)benzyl)-4-phenoxybenzamide
CID 44405454
3-cyclopentyloxy-4-fluoro-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzamide
CID 137362029
3-cyclopentyloxy-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzamide
CID 137362887
4-methoxy-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzamide
CID 137363359
3-cyclopentyloxy-4-methoxy-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzamide
CID 137660863
4-Phenoxyphthalimide
CID 834420
6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one
CID 164625366
3-methoxy-2-(4-methoxybenzyl)-2,3-dihydro-1H-isoindol-1-one
CID 3653878
N-benzyl-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]benzamide
CID 2192753
(R)-9-ethoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11739217

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroisoindol-1-one (CID 22594214) is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is UENKBLWQWIESKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6NO2/c18-16(19,20)11-3-9(4-12(6-11)17(21,22)23)8-26-13-1-2-14-10(5-13)7-24-15(14)25/h1-6H,7-8H2,(H,24,25).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroisoindol-1-one?
5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 375.27 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 22594214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).