1,1,1,3,3,3-hexafluoropropan-2-yl 5-methoxyisoindole-2-carboxylate

C13H9F6NO3 — CID 138619102

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-methoxyisoindole-2-carboxylate
SMILESCOc1ccc2cn(C(=O)OC(C(F)(F)F)C(F)(F)F)cc2c1
InChIInChI=1S/C13H9F6NO3/c1-22-9-3-2-7-5-20(6-8(7)4-9)11(21)23-10(12(14,15)16)13(17,18)19/h2-6,10H,1H3
InChIKeyGAVBHENDTGDEPO-UHFFFAOYSA-N
MW341.21 g/mol
LogP4.13
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methoxyisoindole-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 5-methoxyisoindole-2-carboxylate (PubChem CID 138619102) has the molecular formula C13H9F6NO3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methoxyisoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-methoxyisoindole-2-carboxylate
PubChem CID138619102
Molecular FormulaC13H9F6NO3
Molecular Weight341.21 g/mol
Exact Mass341.05
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-methoxyisoindole-2-carboxylate
SMILESCOc1ccc2cn(C(=O)OC(C(F)(F)F)C(F)(F)F)cc2c1
InChIInChI=1S/C13H9F6NO3/c1-22-9-3-2-7-5-20(6-8(7)4-9)11(21)23-10(12(14,15)16)13(17,18)19/h2-6,10H,1H3
InChIKeyGAVBHENDTGDEPO-UHFFFAOYSA-N
XLogP4.13
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methoxyisoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methoxyisoindole-2-carboxylate (CID 138619102) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methoxyisoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methoxyisoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methoxyisoindole-2-carboxylate is COc1ccc2cn(C(=O)OC(C(F)(F)F)C(F)(F)F)cc2c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methoxyisoindole-2-carboxylate?
The InChIKey is GAVBHENDTGDEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NO3/c1-22-9-3-2-7-5-20(6-8(7)4-9)11(21)23-10(12(14,15)16)13(17,18)19/h2-6,10H,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methoxyisoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-methoxyisoindole-2-carboxylate has a molecular weight of 341.21 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methoxyisoindole-2-carboxylate is sourced from PubChem (CID 138619102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).