1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate

C18H20F6N2O4 — CID 138619217

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCCN3CCOCC3)cc2C1
InChIInChI=1S/C18H20F6N2O4/c19-17(20,21)15(18(22,23)24)30-16(27)26-10-12-1-2-14(9-13(12)11-26)29-8-5-25-3-6-28-7-4-25/h1-2,9,15H,3-8,10-11H2
InChIKeyFYVQGSHKJYHDMJ-UHFFFAOYSA-N
MW442.36 g/mol
LogP3.34
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 138619217) has the molecular formula C18H20F6N2O4 and a molecular weight of 442.36 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate
PubChem CID138619217
Molecular FormulaC18H20F6N2O4
Molecular Weight442.36 g/mol
Exact Mass442.13
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCCN3CCOCC3)cc2C1
InChIInChI=1S/C18H20F6N2O4/c19-17(20,21)15(18(22,23)24)30-16(27)26-10-12-1-2-14(9-13(12)11-26)29-8-5-25-3-6-28-7-4-25/h1-2,9,15H,3-8,10-11H2
InChIKeyFYVQGSHKJYHDMJ-UHFFFAOYSA-N
XLogP3.34
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

7-Cyclopentyloxy-8-methoxy-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 137650925
US10030020, Example 4
CID 132114506
US10030020, Example 29
CID 132114513
US10030020, Example 14
CID 132114535
US10030020, Example 31
CID 132114571
US10030020, Example 2
CID 132114576
US10030020, Example 13
CID 132114600
US10030020, Example 1
CID 132114626
US10030020, Example 27
CID 132114668
US10030020, Example 137
CID 132114685
US10030020, Example 5
CID 132114727
US10030020, Example 126
CID 132114729

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate (CID 138619217) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCCN3CCOCC3)cc2C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is FYVQGSHKJYHDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N2O4/c19-17(20,21)15(18(22,23)24)30-16(27)26-10-12-1-2-14(9-13(12)11-26)29-8-5-25-3-6-28-7-4-25/h1-2,9,15H,3-8,10-11H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 442.36 g/mol, XLogP of 3.34, 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-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 138619217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).