1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)isoindole-2-carboxylate

C19H20F6N2O3 — CID 138619205

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)isoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)n1cc2ccc(OCCN3CCCCC3)cc2c1
InChIInChI=1S/C19H20F6N2O3/c20-18(21,22)16(19(23,24)25)30-17(28)27-11-13-4-5-15(10-14(13)12-27)29-9-8-26-6-2-1-3-7-26/h4-5,10-12,16H,1-3,6-9H2
InChIKeyJUGBLCBFJJGMBX-UHFFFAOYSA-N
MW438.37 g/mol
LogP4.98
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)isoindole-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)isoindole-2-carboxylate (PubChem CID 138619205) has the molecular formula C19H20F6N2O3 and a molecular weight of 438.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)isoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)isoindole-2-carboxylate
PubChem CID138619205
Molecular FormulaC19H20F6N2O3
Molecular Weight438.37 g/mol
Exact Mass438.14
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)isoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)n1cc2ccc(OCCN3CCCCC3)cc2c1
InChIInChI=1S/C19H20F6N2O3/c20-18(21,22)16(19(23,24)25)30-17(28)27-11-13-4-5-15(10-14(13)12-27)29-9-8-26-6-2-1-3-7-26/h4-5,10-12,16H,1-3,6-9H2
InChIKeyJUGBLCBFJJGMBX-UHFFFAOYSA-N
XLogP4.98
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)isoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)isoindole-2-carboxylate (CID 138619205) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)isoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)isoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)isoindole-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)n1cc2ccc(OCCN3CCCCC3)cc2c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)isoindole-2-carboxylate?
The InChIKey is JUGBLCBFJJGMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N2O3/c20-18(21,22)16(19(23,24)25)30-17(28)27-11-13-4-5-15(10-14(13)12-27)29-9-8-26-6-2-1-3-7-26/h4-5,10-12,16H,1-3,6-9H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)isoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)isoindole-2-carboxylate has a molecular weight of 438.37 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-piperidin-1-ylethoxy)isoindole-2-carboxylate is sourced from PubChem (CID 138619205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).