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

C18H18F6N2O5 — CID 138619138

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(COc1ccc2c(c1)CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2)N1CCOCC1
InChIInChI=1S/C18H18F6N2O5/c19-17(20,21)15(18(22,23)24)31-16(28)26-8-11-1-2-13(7-12(11)9-26)30-10-14(27)25-3-5-29-6-4-25/h1-2,7,15H,3-6,8-10H2
InChIKeyMKSPESBXBCZQHC-UHFFFAOYSA-N
MW456.34 g/mol
LogP2.87
Rot. Bonds4

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

1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 138619138) has the molecular formula C18H18F6N2O5 and a molecular weight of 456.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)-1,3-dihydroisoindole-2-carboxylate
PubChem CID138619138
Molecular FormulaC18H18F6N2O5
Molecular Weight456.34 g/mol
Exact Mass456.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(COc1ccc2c(c1)CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2)N1CCOCC1
InChIInChI=1S/C18H18F6N2O5/c19-17(20,21)15(18(22,23)24)31-16(28)26-8-11-1-2-13(7-12(11)9-26)30-10-14(27)25-3-5-29-6-4-25/h1-2,7,15H,3-6,8-10H2
InChIKeyMKSPESBXBCZQHC-UHFFFAOYSA-N
XLogP2.87
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 52.87
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-morpholin-4-yl-2-oxoethoxy)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)-1,3-dihydroisoindole-2-carboxylate (CID 138619138) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)-1,3-dihydroisoindole-2-carboxylate is O=C(COc1ccc2c(c1)CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2)N1CCOCC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is MKSPESBXBCZQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N2O5/c19-17(20,21)15(18(22,23)24)31-16(28)26-8-11-1-2-13(7-12(11)9-26)30-10-14(27)25-3-5-29-6-4-25/h1-2,7,15H,3-6,8-10H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)-1,3-dihydroisoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 456.34 g/mol, XLogP of 2.87, 4 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-yl-2-oxoethoxy)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 138619138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).