2-[3-(4-chloro-3-methylanilino)-2-fluoropropyl]isoindole-1,3-dione;ethane

C22H28ClFN2O2 — CID 145194818

IUPAC2-[3-(4-chloro-3-methylanilino)-2-fluoropropyl]isoindole-1,3-dione;ethane
SMILESCC.CC.Cc1cc(NCC(F)CN2C(=O)c3ccccc3C2=O)ccc1Cl
InChIInChI=1S/C18H16ClFN2O2.2C2H6/c1-11-8-13(6-7-16(11)19)21-9-12(20)10-22-17(23)14-4-2-3-5-15(14)18(22)24;2*1-2/h2-8,12,21H,9-10H2,1H3;2*1-2H3
InChIKeyQPSMFWNIKTXTGX-UHFFFAOYSA-N
MW406.93 g/mol
LogP5.75
Rot. Bonds5

About 2-[3-(4-chloro-3-methylanilino)-2-fluoropropyl]isoindole-1,3-dione;ethane

2-[3-(4-chloro-3-methylanilino)-2-fluoropropyl]isoindole-1,3-dione;ethane (PubChem CID 145194818) has the molecular formula C22H28ClFN2O2 and a molecular weight of 406.93 g/mol. Its IUPAC name is 2-[3-(4-chloro-3-methylanilino)-2-fluoropropyl]isoindole-1,3-dione;ethane.

Molecular Properties

Compound Name2-[3-(4-chloro-3-methylanilino)-2-fluoropropyl]isoindole-1,3-dione;ethane
PubChem CID145194818
Molecular FormulaC22H28ClFN2O2
Molecular Weight406.93 g/mol
Exact Mass406.18
IUPAC Name2-[3-(4-chloro-3-methylanilino)-2-fluoropropyl]isoindole-1,3-dione;ethane
SMILESCC.CC.Cc1cc(NCC(F)CN2C(=O)c3ccccc3C2=O)ccc1Cl
InChIInChI=1S/C18H16ClFN2O2.2C2H6/c1-11-8-13(6-7-16(11)19)21-9-12(20)10-22-17(23)14-4-2-3-5-15(14)18(22)24;2*1-2/h2-8,12,21H,9-10H2,1H3;2*1-2H3
InChIKeyQPSMFWNIKTXTGX-UHFFFAOYSA-N
XLogP5.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.93
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(4-chloro-3-methylanilino)-2-fluoropropyl]isoindole-1,3-dione;ethane with MolForge

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Related Compounds

2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione
CID 692659
2-[(2R)-3-(4-fluoroanilino)-2-hydroxypropyl]isoindole-1,3-dione
CID 177164418
2-(3-anilino-2-hydroxypropyl)isoindole-1,3-dione
CID 45158358
2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione
CID 7542719
2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione
CID 15944902
2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione
CID 171988818
N-[2-(4-chloro-3-methylanilino)ethyl]thiohydroxylamine
CID 137474063
2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione
CID 59667880
2-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 91136158
N-[4-chloro-3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-methylbenzamide
CID 1318497
2-[(2R)-3-iodo-2-methylpropyl]isoindole-1,3-dione
CID 10592421
2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
CID 176792858

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-3-methylanilino)-2-fluoropropyl]isoindole-1,3-dione;ethane?
The IUPAC name of 2-[3-(4-chloro-3-methylanilino)-2-fluoropropyl]isoindole-1,3-dione;ethane (CID 145194818) is 2-[3-(4-chloro-3-methylanilino)-2-fluoropropyl]isoindole-1,3-dione;ethane.
What is the SMILES notation for 2-[3-(4-chloro-3-methylanilino)-2-fluoropropyl]isoindole-1,3-dione;ethane?
The canonical SMILES for 2-[3-(4-chloro-3-methylanilino)-2-fluoropropyl]isoindole-1,3-dione;ethane is CC.CC.Cc1cc(NCC(F)CN2C(=O)c3ccccc3C2=O)ccc1Cl.
What is the InChIKey of 2-[3-(4-chloro-3-methylanilino)-2-fluoropropyl]isoindole-1,3-dione;ethane?
The InChIKey is QPSMFWNIKTXTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O2.2C2H6/c1-11-8-13(6-7-16(11)19)21-9-12(20)10-22-17(23)14-4-2-3-5-15(14)18(22)24;2*1-2/h2-8,12,21H,9-10H2,1H3;2*1-2H3.
What are the key properties of 2-[3-(4-chloro-3-methylanilino)-2-fluoropropyl]isoindole-1,3-dione;ethane?
2-[3-(4-chloro-3-methylanilino)-2-fluoropropyl]isoindole-1,3-dione;ethane has a molecular weight of 406.93 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-3-methylanilino)-2-fluoropropyl]isoindole-1,3-dione;ethane is sourced from PubChem (CID 145194818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).