methyl 7-(trifluoromethyl)-1H-isoindole-5-carboxylate

C11H8F3NO2 — CID 152941821

IUPACmethyl 7-(trifluoromethyl)-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1cc2c(c(C(F)(F)F)c1)CN=C2
InChIInChI=1S/C11H8F3NO2/c1-17-10(16)6-2-7-4-15-5-8(7)9(3-6)11(12,13)14/h2-4H,5H2,1H3
InChIKeyUMYMHPBPIORKMD-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.42
Rot. Bonds1

About methyl 7-(trifluoromethyl)-1H-isoindole-5-carboxylate

methyl 7-(trifluoromethyl)-1H-isoindole-5-carboxylate (PubChem CID 152941821) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is methyl 7-(trifluoromethyl)-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-(trifluoromethyl)-1H-isoindole-5-carboxylate
PubChem CID152941821
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Namemethyl 7-(trifluoromethyl)-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1cc2c(c(C(F)(F)F)c1)CN=C2
InChIInChI=1S/C11H8F3NO2/c1-17-10(16)6-2-7-4-15-5-8(7)9(3-6)11(12,13)14/h2-4H,5H2,1H3
InChIKeyUMYMHPBPIORKMD-UHFFFAOYSA-N
XLogP2.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(trifluoromethyl)-1H-isoindole-5-carboxylate?
The IUPAC name of methyl 7-(trifluoromethyl)-1H-isoindole-5-carboxylate (CID 152941821) is methyl 7-(trifluoromethyl)-1H-isoindole-5-carboxylate.
What is the SMILES notation for methyl 7-(trifluoromethyl)-1H-isoindole-5-carboxylate?
The canonical SMILES for methyl 7-(trifluoromethyl)-1H-isoindole-5-carboxylate is COC(=O)c1cc2c(c(C(F)(F)F)c1)CN=C2.
What is the InChIKey of methyl 7-(trifluoromethyl)-1H-isoindole-5-carboxylate?
The InChIKey is UMYMHPBPIORKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-17-10(16)6-2-7-4-15-5-8(7)9(3-6)11(12,13)14/h2-4H,5H2,1H3.
What are the key properties of methyl 7-(trifluoromethyl)-1H-isoindole-5-carboxylate?
methyl 7-(trifluoromethyl)-1H-isoindole-5-carboxylate has a molecular weight of 243.18 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(trifluoromethyl)-1H-isoindole-5-carboxylate is sourced from PubChem (CID 152941821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).