2-[4-(dimethylamino)phenyl]-5-fluoroisoindole-1,3-dione

C16H13FN2O2 — CID 25271200

IUPAC2-[4-(dimethylamino)phenyl]-5-fluoroisoindole-1,3-dione
SMILESCN(C)c1ccc(N2C(=O)c3ccc(F)cc3C2=O)cc1
InChIInChI=1S/C16H13FN2O2/c1-18(2)11-4-6-12(7-5-11)19-15(20)13-8-3-10(17)9-14(13)16(19)21/h3-9H,1-2H3
InChIKeyGPAUBUNADMFKMX-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.69
Rot. Bonds2

About 2-[4-(dimethylamino)phenyl]-5-fluoroisoindole-1,3-dione

2-[4-(dimethylamino)phenyl]-5-fluoroisoindole-1,3-dione (PubChem CID 25271200) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-5-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-5-fluoroisoindole-1,3-dione
PubChem CID25271200
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name2-[4-(dimethylamino)phenyl]-5-fluoroisoindole-1,3-dione
SMILESCN(C)c1ccc(N2C(=O)c3ccc(F)cc3C2=O)cc1
InChIInChI=1S/C16H13FN2O2/c1-18(2)11-4-6-12(7-5-11)19-15(20)13-8-3-10(17)9-14(13)16(19)21/h3-9H,1-2H3
InChIKeyGPAUBUNADMFKMX-UHFFFAOYSA-N
XLogP2.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-5-fluoroisoindole-1,3-dione?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-5-fluoroisoindole-1,3-dione (CID 25271200) is 2-[4-(dimethylamino)phenyl]-5-fluoroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-5-fluoroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-5-fluoroisoindole-1,3-dione is CN(C)c1ccc(N2C(=O)c3ccc(F)cc3C2=O)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-5-fluoroisoindole-1,3-dione?
The InChIKey is GPAUBUNADMFKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-18(2)11-4-6-12(7-5-11)19-15(20)13-8-3-10(17)9-14(13)16(19)21/h3-9H,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-5-fluoroisoindole-1,3-dione?
2-[4-(dimethylamino)phenyl]-5-fluoroisoindole-1,3-dione has a molecular weight of 284.29 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-5-fluoroisoindole-1,3-dione is sourced from PubChem (CID 25271200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).