ethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate

C18H14F3NO2 — CID 54020357

IUPACethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C18H14F3NO2/c1-2-24-17(23)16-14-9-4-3-8-13(14)15(22-16)11-6-5-7-12(10-11)18(19,20)21/h3-10,22H,2H2,1H3
InChIKeyKYMJLNPIIZATST-UHFFFAOYSA-N
MW333.31 g/mol
LogP5.03
Rot. Bonds3

About ethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate

ethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate (PubChem CID 54020357) has the molecular formula C18H14F3NO2 and a molecular weight of 333.31 g/mol. Its IUPAC name is ethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate
PubChem CID54020357
Molecular FormulaC18H14F3NO2
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC Nameethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C18H14F3NO2/c1-2-24-17(23)16-14-9-4-3-8-13(14)15(22-16)11-6-5-7-12(10-11)18(19,20)21/h3-10,22H,2H2,1H3
InChIKeyKYMJLNPIIZATST-UHFFFAOYSA-N
XLogP5.03
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.31
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate?
The IUPAC name of ethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate (CID 54020357) is ethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate?
The canonical SMILES for ethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate is CCOC(=O)c1[nH]c(-c2cccc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of ethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate?
The InChIKey is KYMJLNPIIZATST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2/c1-2-24-17(23)16-14-9-4-3-8-13(14)15(22-16)11-6-5-7-12(10-11)18(19,20)21/h3-10,22H,2H2,1H3.
What are the key properties of ethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate?
ethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate has a molecular weight of 333.31 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate is sourced from PubChem (CID 54020357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).