methyl 6-(trifluoromethyl)-1H-isoindole-4-carboxylate

C11H8F3NO2 — CID 149136768

IUPACmethyl 6-(trifluoromethyl)-1H-isoindole-4-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cc2c1C=NC2
InChIInChI=1S/C11H8F3NO2/c1-17-10(16)8-3-7(11(12,13)14)2-6-4-15-5-9(6)8/h2-3,5H,4H2,1H3
InChIKeyRFRYMTXTDXELBS-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.42
Rot. Bonds1

About methyl 6-(trifluoromethyl)-1H-isoindole-4-carboxylate

methyl 6-(trifluoromethyl)-1H-isoindole-4-carboxylate (PubChem CID 149136768) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is methyl 6-(trifluoromethyl)-1H-isoindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(trifluoromethyl)-1H-isoindole-4-carboxylate
PubChem CID149136768
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Namemethyl 6-(trifluoromethyl)-1H-isoindole-4-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cc2c1C=NC2
InChIInChI=1S/C11H8F3NO2/c1-17-10(16)8-3-7(11(12,13)14)2-6-4-15-5-9(6)8/h2-3,5H,4H2,1H3
InChIKeyRFRYMTXTDXELBS-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 6-(trifluoromethyl)-1H-isoindole-4-carboxylate?
The IUPAC name of methyl 6-(trifluoromethyl)-1H-isoindole-4-carboxylate (CID 149136768) is methyl 6-(trifluoromethyl)-1H-isoindole-4-carboxylate.
What is the SMILES notation for methyl 6-(trifluoromethyl)-1H-isoindole-4-carboxylate?
The canonical SMILES for methyl 6-(trifluoromethyl)-1H-isoindole-4-carboxylate is COC(=O)c1cc(C(F)(F)F)cc2c1C=NC2.
What is the InChIKey of methyl 6-(trifluoromethyl)-1H-isoindole-4-carboxylate?
The InChIKey is RFRYMTXTDXELBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-17-10(16)8-3-7(11(12,13)14)2-6-4-15-5-9(6)8/h2-3,5H,4H2,1H3.
What are the key properties of methyl 6-(trifluoromethyl)-1H-isoindole-4-carboxylate?
methyl 6-(trifluoromethyl)-1H-isoindole-4-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 6-(trifluoromethyl)-1H-isoindole-4-carboxylate is sourced from PubChem (CID 149136768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).