tert-butyl (1S,3E)-3-benzylidene-1-(trifluoromethyl)-1H-isoindole-2-carboxylate

C21H20F3NO2 — CID 102189760

IUPACtert-butyl (1S,3E)-3-benzylidene-1-(trifluoromethyl)-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1/C(=C/c2ccccc2)c2ccccc2[C@H]1C(F)(F)F
InChIInChI=1S/C21H20F3NO2/c1-20(2,3)27-19(26)25-17(13-14-9-5-4-6-10-14)15-11-7-8-12-16(15)18(25)21(22,23)24/h4-13,18H,1-3H3/b17-13+/t18-/m0/s1
InChIKeySOXGJCXGSZNZJT-KJCUYJGMSA-N
MW375.39 g/mol
LogP6.04
Rot. Bonds1

About tert-butyl (1S,3E)-3-benzylidene-1-(trifluoromethyl)-1H-isoindole-2-carboxylate

tert-butyl (1S,3E)-3-benzylidene-1-(trifluoromethyl)-1H-isoindole-2-carboxylate (PubChem CID 102189760) has the molecular formula C21H20F3NO2 and a molecular weight of 375.39 g/mol. Its IUPAC name is tert-butyl (1S,3E)-3-benzylidene-1-(trifluoromethyl)-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3E)-3-benzylidene-1-(trifluoromethyl)-1H-isoindole-2-carboxylate
PubChem CID102189760
Molecular FormulaC21H20F3NO2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Nametert-butyl (1S,3E)-3-benzylidene-1-(trifluoromethyl)-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1/C(=C/c2ccccc2)c2ccccc2[C@H]1C(F)(F)F
InChIInChI=1S/C21H20F3NO2/c1-20(2,3)27-19(26)25-17(13-14-9-5-4-6-10-14)15-11-7-8-12-16(15)18(25)21(22,23)24/h4-13,18H,1-3H3/b17-13+/t18-/m0/s1
InChIKeySOXGJCXGSZNZJT-KJCUYJGMSA-N
XLogP6.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.39
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,3E)-3-benzylidene-1-(trifluoromethyl)-1H-isoindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3E)-3-benzylidene-1-(trifluoromethyl)-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl (1S,3E)-3-benzylidene-1-(trifluoromethyl)-1H-isoindole-2-carboxylate (CID 102189760) is tert-butyl (1S,3E)-3-benzylidene-1-(trifluoromethyl)-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3E)-3-benzylidene-1-(trifluoromethyl)-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3E)-3-benzylidene-1-(trifluoromethyl)-1H-isoindole-2-carboxylate is CC(C)(C)OC(=O)N1/C(=C/c2ccccc2)c2ccccc2[C@H]1C(F)(F)F.
What is the InChIKey of tert-butyl (1S,3E)-3-benzylidene-1-(trifluoromethyl)-1H-isoindole-2-carboxylate?
The InChIKey is SOXGJCXGSZNZJT-KJCUYJGMSA-N. The full InChI is InChI=1S/C21H20F3NO2/c1-20(2,3)27-19(26)25-17(13-14-9-5-4-6-10-14)15-11-7-8-12-16(15)18(25)21(22,23)24/h4-13,18H,1-3H3/b17-13+/t18-/m0/s1.
What are the key properties of tert-butyl (1S,3E)-3-benzylidene-1-(trifluoromethyl)-1H-isoindole-2-carboxylate?
tert-butyl (1S,3E)-3-benzylidene-1-(trifluoromethyl)-1H-isoindole-2-carboxylate has a molecular weight of 375.39 g/mol, XLogP of 6.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3E)-3-benzylidene-1-(trifluoromethyl)-1H-isoindole-2-carboxylate is sourced from PubChem (CID 102189760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).