ethyl 1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate

C20H18F3NO2 — CID 118525842

IUPACethyl 1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(c1ccccc1C(F)(F)F)=NC2(C)C
InChIInChI=1S/C20H18F3NO2/c1-4-26-18(25)12-9-10-15-14(11-12)17(24-19(15,2)3)13-7-5-6-8-16(13)20(21,22)23/h5-11H,4H2,1-3H3
InChIKeyFGFUAJFDRNACMJ-UHFFFAOYSA-N
MW361.36 g/mol
LogP4.97
Rot. Bonds3

About ethyl 1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate

ethyl 1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate (PubChem CID 118525842) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is ethyl 1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate
PubChem CID118525842
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Nameethyl 1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(c1ccccc1C(F)(F)F)=NC2(C)C
InChIInChI=1S/C20H18F3NO2/c1-4-26-18(25)12-9-10-15-14(11-12)17(24-19(15,2)3)13-7-5-6-8-16(13)20(21,22)23/h5-11H,4H2,1-3H3
InChIKeyFGFUAJFDRNACMJ-UHFFFAOYSA-N
XLogP4.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate?
The IUPAC name of ethyl 1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate (CID 118525842) is ethyl 1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate.
What is the SMILES notation for ethyl 1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate?
The canonical SMILES for ethyl 1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate is CCOC(=O)c1ccc2c(c1)C(c1ccccc1C(F)(F)F)=NC2(C)C.
What is the InChIKey of ethyl 1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate?
The InChIKey is FGFUAJFDRNACMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2/c1-4-26-18(25)12-9-10-15-14(11-12)17(24-19(15,2)3)13-7-5-6-8-16(13)20(21,22)23/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate?
ethyl 1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate is sourced from PubChem (CID 118525842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).