3-butyl-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoindol-1-one

C20H22F3NO2 — CID 168875458

IUPAC3-butyl-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoindol-1-one
SMILESCCCCC1(O)C2=C(C=CCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3NO2/c1-2-3-11-19(26)17-10-5-4-9-16(17)18(25)24(19)13-14-7-6-8-15(12-14)20(21,22)23/h4,6-9,12,26H,2-3,5,10-11,13H2,1H3
InChIKeyJHDGAEZZBKQMGL-UHFFFAOYSA-N
MW365.40 g/mol
LogP4.57
Rot. Bonds5

About 3-butyl-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoindol-1-one

3-butyl-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoindol-1-one (PubChem CID 168875458) has the molecular formula C20H22F3NO2 and a molecular weight of 365.40 g/mol. Its IUPAC name is 3-butyl-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-butyl-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoindol-1-one
PubChem CID168875458
Molecular FormulaC20H22F3NO2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Name3-butyl-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoindol-1-one
SMILESCCCCC1(O)C2=C(C=CCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3NO2/c1-2-3-11-19(26)17-10-5-4-9-16(17)18(25)24(19)13-14-7-6-8-15(12-14)20(21,22)23/h4,6-9,12,26H,2-3,5,10-11,13H2,1H3
InChIKeyJHDGAEZZBKQMGL-UHFFFAOYSA-N
XLogP4.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoindol-1-one?
The IUPAC name of 3-butyl-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoindol-1-one (CID 168875458) is 3-butyl-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoindol-1-one.
What is the SMILES notation for 3-butyl-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoindol-1-one?
The canonical SMILES for 3-butyl-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoindol-1-one is CCCCC1(O)C2=C(C=CCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-butyl-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoindol-1-one?
The InChIKey is JHDGAEZZBKQMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO2/c1-2-3-11-19(26)17-10-5-4-9-16(17)18(25)24(19)13-14-7-6-8-15(12-14)20(21,22)23/h4,6-9,12,26H,2-3,5,10-11,13H2,1H3.
What are the key properties of 3-butyl-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoindol-1-one?
3-butyl-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoindol-1-one has a molecular weight of 365.40 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoindol-1-one is sourced from PubChem (CID 168875458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).