4-amino-2-(2,4,5-trifluorophenyl)isoindole-1,3-dione

C14H7F3N2O2 — CID 62816614

IUPAC4-amino-2-(2,4,5-trifluorophenyl)isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(c1cc(F)c(F)cc1F)C2=O
InChIInChI=1S/C14H7F3N2O2/c15-7-4-9(17)11(5-8(7)16)19-13(20)6-2-1-3-10(18)12(6)14(19)21/h1-5H,18H2
InChIKeySUXDHOIPELJIIJ-UHFFFAOYSA-N
MW292.22 g/mol
LogP2.49
Rot. Bonds1

About 4-amino-2-(2,4,5-trifluorophenyl)isoindole-1,3-dione

4-amino-2-(2,4,5-trifluorophenyl)isoindole-1,3-dione (PubChem CID 62816614) has the molecular formula C14H7F3N2O2 and a molecular weight of 292.22 g/mol. Its IUPAC name is 4-amino-2-(2,4,5-trifluorophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-(2,4,5-trifluorophenyl)isoindole-1,3-dione
PubChem CID62816614
Molecular FormulaC14H7F3N2O2
Molecular Weight292.22 g/mol
Exact Mass292.05
IUPAC Name4-amino-2-(2,4,5-trifluorophenyl)isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(c1cc(F)c(F)cc1F)C2=O
InChIInChI=1S/C14H7F3N2O2/c15-7-4-9(17)11(5-8(7)16)19-13(20)6-2-1-3-10(18)12(6)14(19)21/h1-5H,18H2
InChIKeySUXDHOIPELJIIJ-UHFFFAOYSA-N
XLogP2.49
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,4,5-trifluorophenyl)isoindole-1,3-dione?
The IUPAC name of 4-amino-2-(2,4,5-trifluorophenyl)isoindole-1,3-dione (CID 62816614) is 4-amino-2-(2,4,5-trifluorophenyl)isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-(2,4,5-trifluorophenyl)isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-(2,4,5-trifluorophenyl)isoindole-1,3-dione is Nc1cccc2c1C(=O)N(c1cc(F)c(F)cc1F)C2=O.
What is the InChIKey of 4-amino-2-(2,4,5-trifluorophenyl)isoindole-1,3-dione?
The InChIKey is SUXDHOIPELJIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2O2/c15-7-4-9(17)11(5-8(7)16)19-13(20)6-2-1-3-10(18)12(6)14(19)21/h1-5H,18H2.
What are the key properties of 4-amino-2-(2,4,5-trifluorophenyl)isoindole-1,3-dione?
4-amino-2-(2,4,5-trifluorophenyl)isoindole-1,3-dione has a molecular weight of 292.22 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,4,5-trifluorophenyl)isoindole-1,3-dione is sourced from PubChem (CID 62816614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).