2-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]isoindole-1,3-dione

C18H11F6NO2 — CID 59735058

IUPAC2-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]isoindole-1,3-dione
SMILESCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H11F6NO2/c1-9(25-15(26)13-4-2-3-5-14(13)16(25)27)10-6-11(17(19,20)21)8-12(7-10)18(22,23)24/h2-9H,1H3
InChIKeyGVYVISNQIFEFLJ-UHFFFAOYSA-N
MW387.28 g/mol
LogP5.08
Rot. Bonds2

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

2-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]isoindole-1,3-dione (PubChem CID 59735058) has the molecular formula C18H11F6NO2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]isoindole-1,3-dione
PubChem CID59735058
Molecular FormulaC18H11F6NO2
Molecular Weight387.28 g/mol
Exact Mass387.07
IUPAC Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]isoindole-1,3-dione
SMILESCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H11F6NO2/c1-9(25-15(26)13-4-2-3-5-14(13)16(25)27)10-6-11(17(19,20)21)8-12(7-10)18(22,23)24/h2-9H,1H3
InChIKeyGVYVISNQIFEFLJ-UHFFFAOYSA-N
XLogP5.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.28
LogP ≤ 55.08
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-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]isoindole-1,3-dione (CID 59735058) is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]isoindole-1,3-dione is CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]isoindole-1,3-dione?
The InChIKey is GVYVISNQIFEFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6NO2/c1-9(25-15(26)13-4-2-3-5-14(13)16(25)27)10-6-11(17(19,20)21)8-12(7-10)18(22,23)24/h2-9H,1H3.
What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]isoindole-1,3-dione?
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]isoindole-1,3-dione has a molecular weight of 387.28 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 59735058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).