2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione

C20H18ClF3N2O3 — CID 118429123

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione
SMILESCN(C)CCOc1cccc2c1C(=O)N(Cc1ccc(Cl)c(C(F)(F)F)c1)C2=O
InChIInChI=1S/C20H18ClF3N2O3/c1-25(2)8-9-29-16-5-3-4-13-17(16)19(28)26(18(13)27)11-12-6-7-15(21)14(10-12)20(22,23)24/h3-7,10H,8-9,11H2,1-2H3
InChIKeyHBHMUJUJYVOXPP-UHFFFAOYSA-N
MW426.82 g/mol
LogP4.10
Rot. Bonds6

About 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione

2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione (PubChem CID 118429123) has the molecular formula C20H18ClF3N2O3 and a molecular weight of 426.82 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione
PubChem CID118429123
Molecular FormulaC20H18ClF3N2O3
Molecular Weight426.82 g/mol
Exact Mass426.10
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione
SMILESCN(C)CCOc1cccc2c1C(=O)N(Cc1ccc(Cl)c(C(F)(F)F)c1)C2=O
InChIInChI=1S/C20H18ClF3N2O3/c1-25(2)8-9-29-16-5-3-4-13-17(16)19(28)26(18(13)27)11-12-6-7-15(21)14(10-12)20(22,23)24/h3-7,10H,8-9,11H2,1-2H3
InChIKeyHBHMUJUJYVOXPP-UHFFFAOYSA-N
XLogP4.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane
CID 144939541
4-butoxy-2-[(4-chloro-3-methylphenyl)methyl]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[2-[(4-chloro-3-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]oxyethyl-trimethylazanium;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione;chloride
CID 159893215
2-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(dimethylamino)ethoxy]-7-ethoxyisoindole-1,3-dione
CID 57406473
3-[4-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylpropan-1-amine
CID 170865230
3-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethyl]-5-ethoxy-2H-1,3-benzoxazin-4-one
CID 118429124
2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-ethoxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-hydroxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-propoxyisoindole-1,3-dione
CID 158120946
2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one
CID 166875934
2-[2-[(4-chloro-3-methylphenyl)carbamoyl]-3-ethoxyphenoxy]ethyl-trimethylazanium;N-(4-chloro-3-methylphenyl)-2-ethoxy-N-methyl-6-phenylmethoxybenzamide;N-(4-chloro-3-methylphenyl)-2-ethoxy-6-phenylmethoxybenzamide;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-ethoxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-hydroxyisoindole-1,3-dione;7-hydroxy-2-[4-methyl-3-(trifluoromethyl)phenyl]-3H-isoindol-1-one;iodide
CID 158114674
N-(4-chloro-3-methylphenyl)-2-[2-(dimethylamino)ethoxy]-N,6-dimethylbenzamide;N-(4-chloro-3-methylphenyl)-2-[2-(dimethylamino)ethylamino]benzamide;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-ethoxyisoindole-1,3-dione
CID 161394430
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one
CID 129313493
2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione
CID 123137994
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopentyloxy-6-[2-(dimethylamino)ethoxy]benzamide
CID 53246219

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione (CID 118429123) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione is CN(C)CCOc1cccc2c1C(=O)N(Cc1ccc(Cl)c(C(F)(F)F)c1)C2=O.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione?
The InChIKey is HBHMUJUJYVOXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O3/c1-25(2)8-9-29-16-5-3-4-13-17(16)19(28)26(18(13)27)11-12-6-7-15(21)14(10-12)20(22,23)24/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione?
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione has a molecular weight of 426.82 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 118429123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).