2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione

C15H10ClFN2O2 — CID 692659

IUPAC2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H10ClFN2O2/c16-12-7-9(5-6-13(12)17)18-8-19-14(20)10-3-1-2-4-11(10)15(19)21/h1-7,18H,8H2
InChIKeyYLEOSFNFFXXVLG-UHFFFAOYSA-N
MW304.71 g/mol
LogP3.14
Rot. Bonds3

About 2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione

2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione (PubChem CID 692659) has the molecular formula C15H10ClFN2O2 and a molecular weight of 304.71 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione
PubChem CID692659
Molecular FormulaC15H10ClFN2O2
Molecular Weight304.71 g/mol
Exact Mass304.04
IUPAC Name2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H10ClFN2O2/c16-12-7-9(5-6-13(12)17)18-8-19-14(20)10-3-1-2-4-11(10)15(19)21/h1-7,18H,8H2
InChIKeyYLEOSFNFFXXVLG-UHFFFAOYSA-N
XLogP3.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108875010
2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione
CID 708373
2-[(2-fluoro-4-iodoanilino)methyl]isoindole-1,3-dione
CID 2731029
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 719174
1-N-(3-chloro-4-fluorophenyl)-2-methylpropane-1,2-diamine
CID 83705089
N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 2711737
2-[(4-propanoylanilino)methyl]isoindole-1,3-dione
CID 134086677
2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione
CID 1373043
2-[3-(4-chloro-3-methylanilino)-2-fluoropropyl]isoindole-1,3-dione;ethane
CID 145194818
N-(3-chloro-4-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 4804189
3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
CID 20854808
2-(3-chloro-4-fluoroanilino)-1-phenylethanol
CID 82045081

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione (CID 692659) is 2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CNc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione?
The InChIKey is YLEOSFNFFXXVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN2O2/c16-12-7-9(5-6-13(12)17)18-8-19-14(20)10-3-1-2-4-11(10)15(19)21/h1-7,18H,8H2.
What are the key properties of 2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione?
2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione has a molecular weight of 304.71 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluoroanilino)methyl]isoindole-1,3-dione is sourced from PubChem (CID 692659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).