2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-fluorobut-2-enyl]isoindole-1,3-dione

C20H12F7NO2 — CID 90690847

IUPAC2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-fluorobut-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(F)=CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H12F7NO2/c21-14(10-28-17(29)15-3-1-2-4-16(15)18(28)30)6-5-11-7-12(19(22,23)24)9-13(8-11)20(25,26)27/h1-4,6-9H,5,10H2
InChIKeyLGZVLLOFRJJBAF-UHFFFAOYSA-N
MW431.31 g/mol
LogP5.42
Rot. Bonds4

About 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-fluorobut-2-enyl]isoindole-1,3-dione

2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-fluorobut-2-enyl]isoindole-1,3-dione (PubChem CID 90690847) has the molecular formula C20H12F7NO2 and a molecular weight of 431.31 g/mol. Its IUPAC name is 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-fluorobut-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-fluorobut-2-enyl]isoindole-1,3-dione
PubChem CID90690847
Molecular FormulaC20H12F7NO2
Molecular Weight431.31 g/mol
Exact Mass431.08
IUPAC Name2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-fluorobut-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(F)=CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H12F7NO2/c21-14(10-28-17(29)15-3-1-2-4-16(15)18(28)30)6-5-11-7-12(19(22,23)24)9-13(8-11)20(25,26)27/h1-4,6-9H,5,10H2
InChIKeyLGZVLLOFRJJBAF-UHFFFAOYSA-N
XLogP5.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.31
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-fluorobut-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-fluorobut-2-enyl]isoindole-1,3-dione (CID 90690847) is 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-fluorobut-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-fluorobut-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-fluorobut-2-enyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC(F)=CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-fluorobut-2-enyl]isoindole-1,3-dione?
The InChIKey is LGZVLLOFRJJBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F7NO2/c21-14(10-28-17(29)15-3-1-2-4-16(15)18(28)30)6-5-11-7-12(19(22,23)24)9-13(8-11)20(25,26)27/h1-4,6-9H,5,10H2.
What are the key properties of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-fluorobut-2-enyl]isoindole-1,3-dione?
2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-fluorobut-2-enyl]isoindole-1,3-dione has a molecular weight of 431.31 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-fluorobut-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 90690847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).