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

C18H21F6N3O3 — CID 138619090

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(NCCN3CCOCC3)cc2C1
InChIInChI=1S/C18H21F6N3O3/c19-17(20,21)15(18(22,23)24)30-16(28)27-10-12-1-2-14(9-13(12)11-27)25-3-4-26-5-7-29-8-6-26/h1-2,9,15,25H,3-8,10-11H2
InChIKeyFUMCZWLNZUGBHO-UHFFFAOYSA-N
MW441.37 g/mol
LogP3.38
Rot. Bonds5

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

1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 138619090) has the molecular formula C18H21F6N3O3 and a molecular weight of 441.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate
PubChem CID138619090
Molecular FormulaC18H21F6N3O3
Molecular Weight441.37 g/mol
Exact Mass441.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(NCCN3CCOCC3)cc2C1
InChIInChI=1S/C18H21F6N3O3/c19-17(20,21)15(18(22,23)24)30-16(28)27-10-12-1-2-14(9-13(12)11-27)25-3-4-26-5-7-29-8-6-26/h1-2,9,15,25H,3-8,10-11H2
InChIKeyFUMCZWLNZUGBHO-UHFFFAOYSA-N
XLogP3.38
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
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-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate (CID 138619090) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(NCCN3CCOCC3)cc2C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is FUMCZWLNZUGBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6N3O3/c19-17(20,21)15(18(22,23)24)30-16(28)27-10-12-1-2-14(9-13(12)11-27)25-3-4-26-5-7-29-8-6-26/h1-2,9,15,25H,3-8,10-11H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 441.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 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-ylethylamino)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 138619090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).