5-[4-(aminomethyl)anilino]-6-(4-fluoroanilino)isoindole-1,3-dione

C21H17FN4O2 — CID 22918439

IUPAC5-[4-(aminomethyl)anilino]-6-(4-fluoroanilino)isoindole-1,3-dione
SMILESNCc1ccc(Nc2cc3c(cc2Nc2ccc(F)cc2)C(=O)NC3=O)cc1
InChIInChI=1S/C21H17FN4O2/c22-13-3-7-15(8-4-13)25-19-10-17-16(20(27)26-21(17)28)9-18(19)24-14-5-1-12(11-23)2-6-14/h1-10,24-25H,11,23H2,(H,26,27,28)
InChIKeyVZFUUWFSCYPTTR-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.66
Rot. Bonds5

About 5-[4-(aminomethyl)anilino]-6-(4-fluoroanilino)isoindole-1,3-dione

5-[4-(aminomethyl)anilino]-6-(4-fluoroanilino)isoindole-1,3-dione (PubChem CID 22918439) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 5-[4-(aminomethyl)anilino]-6-(4-fluoroanilino)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(aminomethyl)anilino]-6-(4-fluoroanilino)isoindole-1,3-dione
PubChem CID22918439
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name5-[4-(aminomethyl)anilino]-6-(4-fluoroanilino)isoindole-1,3-dione
SMILESNCc1ccc(Nc2cc3c(cc2Nc2ccc(F)cc2)C(=O)NC3=O)cc1
InChIInChI=1S/C21H17FN4O2/c22-13-3-7-15(8-4-13)25-19-10-17-16(20(27)26-21(17)28)9-18(19)24-14-5-1-12(11-23)2-6-14/h1-10,24-25H,11,23H2,(H,26,27,28)
InChIKeyVZFUUWFSCYPTTR-UHFFFAOYSA-N
XLogP3.66
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)anilino]-6-(4-fluoroanilino)isoindole-1,3-dione?
The IUPAC name of 5-[4-(aminomethyl)anilino]-6-(4-fluoroanilino)isoindole-1,3-dione (CID 22918439) is 5-[4-(aminomethyl)anilino]-6-(4-fluoroanilino)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-(aminomethyl)anilino]-6-(4-fluoroanilino)isoindole-1,3-dione?
The canonical SMILES for 5-[4-(aminomethyl)anilino]-6-(4-fluoroanilino)isoindole-1,3-dione is NCc1ccc(Nc2cc3c(cc2Nc2ccc(F)cc2)C(=O)NC3=O)cc1.
What is the InChIKey of 5-[4-(aminomethyl)anilino]-6-(4-fluoroanilino)isoindole-1,3-dione?
The InChIKey is VZFUUWFSCYPTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2/c22-13-3-7-15(8-4-13)25-19-10-17-16(20(27)26-21(17)28)9-18(19)24-14-5-1-12(11-23)2-6-14/h1-10,24-25H,11,23H2,(H,26,27,28).
What are the key properties of 5-[4-(aminomethyl)anilino]-6-(4-fluoroanilino)isoindole-1,3-dione?
5-[4-(aminomethyl)anilino]-6-(4-fluoroanilino)isoindole-1,3-dione has a molecular weight of 376.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)anilino]-6-(4-fluoroanilino)isoindole-1,3-dione is sourced from PubChem (CID 22918439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).